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

• ChemBase编号: 508988
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(C(=O)N(C)C)c(c2c3c(n(cc3)C)ncc2)nccc1
• Canonical SMILES: CN(C(=O)c1cccnc1c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C16H16N4O/c1-19(2)16(21)13-5-4-8-17-14(13)11-6-9-18-15-12(11)7-10-20(15)3/h4-10H,1-3H3
• InChIKey: GLMNQLXTZJKFPW-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}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5558238
• LogD (pH = 7.4): 1.5588307
• Log P: 1.5588692
• 摩尔折射率: 81.316 cm^3
• 极化性: 32.33483 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.08
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2