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

• ChemBase ID: 226114
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1(c2c(c(n1)C)C(CC(=O)N2)C(CC)CCCC)c1c2c([nH]cn2)ncn1
• Canonical SMILES: CCCCC(C1CC(=O)Nc2c1c(C)nn2c1ncnc2c1nc[nH]2)CC
• InChI: InChI=1S/C19H25N7O/c1-4-6-7-12(5-2)13-8-14(27)24-18-15(13)11(3)25-26(18)19-16-17(21-9-20-16)22-10-23-19/h9-10,12-13H,4-8H2,1-3H3,(H,24,27)(H,20,21,22,23)
• InChIKey: GEGLQFBTPHFMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282024
• PubChem CID: 71296666

CALCULATED PROPERTIES

• Acid pKa: 9.410031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9444556
• LogD (pH = 7.4): 2.940849
• Log P: 2.9446476
• Molar Refractivity: 104.3355 cm^3
• Polarizability: 39.271893 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds