N-methyl-2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetamide

• ChemBase编号: 453452
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c12c(ccn1C)c(c1ccc(CC(=O)NC)cc1)ccn2
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H17N3O/c1-18-16(21)11-12-3-5-13(6-4-12)14-7-9-19-17-15(14)8-10-20(17)2/h3-10H,11H2,1-2H3,(H,18,21)
• InChIKey: YJBLAICZRMDDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)acetamide
• IUPAC传统名: N-methyl-2-(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)acetamide
• 别名: N-methyl-2-[4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.022738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1165943
• LogD (pH = 7.4): 2.1467793
• Log P: 2.1471806
• 摩尔折射率: 82.9996 cm^3
• 极化性: 33.472927 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.29
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3