N-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}quinolin-8-yl)acetamide

• ChemBase编号: 468461
• 分子式: C17H13N5O
• 平均质量: 303.31802
• 单一同位素质量: 303.11201006
• SMILES: n1(ncc2c1nccc2)c1c2c(c(NC(=O)C)cc1)nccc2
• Canonical SMILES: CC(=O)Nc1ccc(c2c1nccc2)n1ncc2c1nccc2
• InChI: InChI=1S/C17H13N5O/c1-11(23)21-14-6-7-15(13-5-3-8-18-16(13)14)22-17-12(10-20-22)4-2-9-19-17/h2-10H,1H3,(H,21,23)
• InChIKey: ZYNDABGAFUWIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}quinolin-8-yl)acetamide
• IUPAC传统名: N-(5-{pyrazolo[3,4-b]pyridin-1-yl}quinolin-8-yl)acetamide
• 别名: N-[5-(1H-pyrazolo[3,4-b]pyridin-1-yl)quinolin-8-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.985966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6211739
• LogD (pH = 7.4): 1.6230716
• Log P: 1.6230968
• 摩尔折射率: 87.3274 cm^3
• 极化性: 34.881172 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.47
• LOG S: -4.63
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2