3-methyl-4-(propan-2-yl)-1-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 226119
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: n1(c2c(c(n1)C)C(CC(=O)N2)C(C)C)c1c2c([nH]cn2)ncn1
• Canonical SMILES: O=C1CC(C(C)C)c2c(N1)n(nc2C)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H17N7O/c1-7(2)9-4-10(23)20-14-11(9)8(3)21-22(14)15-12-13(17-5-16-12)18-6-19-15/h5-7,9H,4H2,1-3H3,(H,20,23)(H,16,17,18,19)
• InChIKey: TVKKCDVZLZYPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(propan-2-yl)-1-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-isopropyl-3-methyl-1-(9H-purin-6-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one

Database IDs

• PubChem SID: 164282029
• PubChem CID: 71296669

CALCULATED PROPERTIES

• Acid pKa: 9.410031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.166181
• LogD (pH = 7.4): 1.1625744
• Log P: 1.1663728
• Molar Refractivity: 85.9315 cm^3
• Polarizability: 31.925062 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds