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

• ChemBase编号: 363342
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(cnn1Cc1cnccc1)C(CC(=O)N2)[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C18H23N5O/c19-14-5-3-13(4-6-14)15-8-17(24)22-18-16(15)10-21-23(18)11-12-2-1-7-20-9-12/h1-2,7,9-10,13-15H,3-6,8,11,19H2,(H,22,24)/t13-,14+,15?
• InChIKey: UYLFMKVHWGSFTM-YIONKMFJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.272993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2317889
• LogD (pH = 7.4): -1.8094715
• Log P: 0.93555725
• 摩尔折射率: 103.8243 cm^3
• 极化性: 35.43161 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.63
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3