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

• ChemBase编号: 431752
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1nc2c(O)cccc2cc1
• Canonical SMILES: O=C1CC(c2ccc3c(n2)c(O)ccc3)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C20H22N4O2/c1-20(2,3)18-16-12(10-15(26)22-19(16)24(4)23-18)13-9-8-11-6-5-7-14(25)17(11)21-13/h5-9,12,25H,10H2,1-4H3,(H,22,26)
• InChIKey: RCYQZFJPYYKFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-(8-hydroxyquinolin-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-(8-hydroxyquinolin-2-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-(8-hydroxyquinolin-2-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.322491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3603196
• LogD (pH = 7.4): 3.3641531
• Log P: 3.369472
• 摩尔折射率: 110.7844 cm^3
• 极化性: 38.987507 Å^3
• 极化表面积: 80.04 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: 2.68
• LOG S: -4.04
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2