N-ethyl-N-methyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide

• ChemBase编号: 685588
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12c(ccn1C)c(c1ncc(C(=O)N(CC)C)cc1)ccn2
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C17H18N4O/c1-4-20(2)17(22)12-5-6-15(19-11-12)13-7-9-18-16-14(13)8-10-21(16)3/h5-11H,4H2,1-3H3
• InChIKey: JPTHOZOYVUULRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• 别名: N-ethyl-N-methyl-6-(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): 1.9120483
• LogD (pH = 7.4): 1.9156313
• Log P: 1.9156772
• 摩尔折射率: 86.0646 cm^3
• 极化性: 34.176193 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3