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

• ChemBase编号: 647100
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1c(nn2C)c1cccnc1
• InChI: InChI=1S/C18H23N5O/c1-23-18-16(17(22-23)12-3-2-8-20-10-12)14(9-15(24)21-18)11-4-6-13(19)7-5-11/h2-3,8,10-11,13-14H,4-7,9,19H2,1H3,(H,21,24)/t11-,13+,14?
• InChIKey: RODCRIBXKODGJX-BQYSZOAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8012278
• LogD (pH = 7.4): -1.4989355
• Log P: 1.2441598
• 摩尔折射率: 103.9759 cm^3
• 极化性: 36.794132 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.38
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2