N,N-dimethyl-6-(1-methyl-1H-indol-2-yl)pyridine-2-carboxamide

• ChemBase编号: 730723
• 分子式: C17H17N3O
• 平均质量: 279.33638
• 单一同位素质量: 279.13716218
• SMILES: c1(n(c2c(c1)cccc2)C)c1nc(C(=O)N(C)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(n1)c1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C17H17N3O/c1-19(2)17(21)14-9-6-8-13(18-14)16-11-12-7-4-5-10-15(12)20(16)3/h4-11H,1-3H3
• InChIKey: GVVYEQWFQQISNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-(1-methyl-1H-indol-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-(1-methylindol-2-yl)pyridine-2-carboxamide
• 别名: N,N-dimethyl-6-(1-methyl-1H-indol-2-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7149293
• LogD (pH = 7.4): 2.714931
• Log P: 2.714931
• 摩尔折射率: 83.0258 cm^3
• 极化性: 33.94303 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: 1.93
• LOG S: -2.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2