N,N-dimethyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase编号: 745935
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c12c(n(cc2)C)nccc1c1c(C(=O)N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ccnc2c1ccn2C)N(C)C
• InChI: InChI=1S/C17H17N3O/c1-19(2)17(21)15-7-5-4-6-12(15)13-8-10-18-16-14(13)9-11-20(16)3/h4-11H,1-3H3
• InChIKey: JCOYHCGECBFSQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3787053
• LogD (pH = 7.4): 2.390538
• Log P: 2.3906913
• 摩尔折射率: 83.8449 cm^3
• 极化性: 33.253906 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2