3-methyl-2-propyl-4-[(1s,4s)-4-aminocyclohexyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 637401
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(nn(c1C)CCC)NC(=O)CC2[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H26N4O/c1-3-8-20-10(2)15-13(9-14(21)18-16(15)19-20)11-4-6-12(17)7-5-11/h11-13H,3-9,17H2,1-2H3,(H,18,19,21)/t11-,12+,13?
• InChIKey: WRLBSHBGRVKPPU-FUNVUKJBSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-propyl-4-[(1s,4s)-4-aminocyclohexyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-methyl-2-propyl-4-[(1s,4s)-4-aminocyclohexyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: rac-4-(cis-4-aminocyclohexyl)-3-methyl-2-propyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.559018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.015134
• LogD (pH = 7.4): -0.7290588
• Log P: 1.7989106
• 摩尔折射率: 96.8511 cm^3
• 极化性: 32.182365 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.58
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3