Mrv1652306031609492D          

 32 35  0  0  0  0            999 V2000
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18  9  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 18  2  0  0  0  0
 28  3  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 12  1  0  0  0  0
 29 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 19  2  0  0  0  0
 31 24  2  0  0  0  0
 32  5  1  0  0  0  0
 32 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045933

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)C=CC(=C1)C(=O)CN1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N5O3/c1-4-9-18-21-22(28(3)27-18)24(31)26-23(25-21)17-14-16(10-11-20(17)32-5-2)19(30)15-29-12-7-6-8-13-29/h10-11,14H,4-9,12-13,15H2,1-3H3,(H,25,26,31)

> <INCHI_KEY>
SOYQUYOYQKGWNR-UHFFFAOYSA-N

> <FORMULA>
C24H31N5O3

> <MOLECULAR_WEIGHT>
437.544

> <EXACT_MASS>
437.242689878

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.42452932985515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{2-ethoxy-5-[2-(piperidin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.522193529577213

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.17430166549053

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.662124753071123

> <JCHEM_PKA_STRONGEST_BASIC>
6.571230096637345

> <JCHEM_POLAR_SURFACE_AREA>
88.82000000000001

> <JCHEM_REFRACTIVITY>
137.84629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-ethoxy-5-[2-(piperidin-1-yl)acetyl]phenyl}-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Piperiacetildenafil

> <CAS>
147676-50-4

$$$$