3-cyclobutyl-4-(2-methoxyquinolin-3-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 548597
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C20H20N4O2/c1-26-20-14(9-12-5-2-3-8-15(12)21-20)13-10-16(25)22-19-17(13)18(23-24-19)11-6-4-7-11/h2-3,5,8-9,11,13H,4,6-7,10H2,1H3,(H2,22,23,24,25)
• InChIKey: SXBPKMUCGNSUEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.508376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.498208
• LogD (pH = 7.4): 3.4983888
• Log P: 3.4984236
• 摩尔折射率: 100.4725 cm^3
• 极化性: 38.408375 Å^3
• 极化表面积: 79.9 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: 3.31
• LOG S: -4.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3