4-(8-hydroxyquinolin-2-yl)-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 433664
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1nc2c(O)cccc2cc1
• Canonical SMILES: O=C1CC(c2ccc3c(n2)c(O)ccc3)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C21H17N5O2/c1-26-21-18(20(25-26)15-6-2-3-10-22-15)13(11-17(28)24-21)14-9-8-12-5-4-7-16(27)19(12)23-14/h2-10,13,27H,11H2,1H3,(H,24,28)
• InChIKey: CDRIMJZHPZNYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-hydroxyquinolin-2-yl)-1-methyl-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(8-hydroxyquinolin-2-yl)-1-methyl-3-(pyridin-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(8-hydroxyquinolin-2-yl)-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: 9.322466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6308875
• LogD (pH = 7.4): 2.634503
• Log P: 2.6398191
• 摩尔折射率: 114.7258 cm^3
• 极化性: 41.778286 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.11
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 2