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

• ChemBase编号: 734970
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)C1CC(=O)Nc2c1c(nn2C)c1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-23-18-16(17(22-23)14-4-2-3-9-20-14)13(10-15(24)21-18)11-5-7-12(19)8-6-11/h2-4,9,11-13H,5-8,10,19H2,1H3,(H,21,24)/t11-,12+,13?
• InChIKey: OORVXONZXGCQKY-FUNVUKJBSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(pyridin-2-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-2-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-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.206511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3979497
• LogD (pH = 7.4): -1.1128588
• Log P: 1.6300101
• 摩尔折射率: 103.6039 cm^3
• 极化性: 36.800385 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: 1.15
• LOG S: -2.56
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 2