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

• ChemBase编号: 794254
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1c(nc2c(c1)cc(cc2)OC)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)C1CC(=O)Nc2c1c(nn2C)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-10(2)18-17-13(9-16(25)22-19(17)24(3)23-18)14-8-11-7-12(27-4)5-6-15(11)21-20(14)26/h5-8,10,13H,9H2,1-4H3,(H,21,26)(H,22,25)
• InChIKey: NQNHFBNPRBROGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-6-methoxyquinolin-3-yl)-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-hydroxy-6-methoxyquinolin-3-yl)-3-isopropyl-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-hydroxy-6-methoxyquinolin-3-yl)-3-isopropyl-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.437346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1199906
• LogD (pH = 7.4): 3.1203167
• Log P: 3.1203609
• 摩尔折射率: 113.458 cm^3
• 极化性: 39.658024 Å^3
• 极化表面积: 89.27 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: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.32
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3