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

• ChemBase编号: 726839
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-methyl-4-[(1s,4s)-4-aminocyclohexyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclohexyl-3-methyl-4-[(1s,4s)-4-aminocyclohexyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: rac-4-(cis-4-aminocyclohexyl)-1-cyclohexyl-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.272332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.66899
• LogD (pH = 7.4): -0.38348004
• Log P: 2.3593972
• 摩尔折射率: 106.9743 cm^3
• 极化性: 36.976086 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.7
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 2