1-cyclohexyl-3-methyl-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 726839
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c12c(c(nn1C1CCCCC1)C)C(CC(=O)N2)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1c(C)nn2C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c1-12-18-16(13-7-9-14(20)10-8-13)11-17(24)21-19(18)23(22-12)15-5-3-2-4-6-15/h13-16H,2-11,20H2,1H3,(H,21,24)/t13-,14+,16?
• InChIKey: LGSYQKLZYLVFJQ-MZBDJJRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-methyl-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-cyclohexyl-3-methyl-4-[(1s,4s)-4-aminocyclohexyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: rac-4-(cis-4-aminocyclohexyl)-1-cyclohexyl-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.272332
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.66899
• LogD (pH = 7.4): -0.38348004
• Log P: 2.3593972
• Molar Refractivity: 106.9743 cm^3
• Polarizability: 36.976086 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.7
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2