6-methyl-2-(5-methyl-1H-indol-3-yl)pyridine-3-carboxamide

• ChemBase编号: 726653
• 分子式: C16H15N3O
• 平均质量: 265.3098
• 单一同位素质量: 265.12151212
• SMILES: c1(c2c(C(=O)N)ccc(n2)C)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc(c(n1)c1c[nH]c2c1cc(C)cc2)C(=O)N
• InChI: InChI=1S/C16H15N3O/c1-9-3-6-14-12(7-9)13(8-18-14)15-11(16(17)20)5-4-10(2)19-15/h3-8,18H,1-2H3,(H2,17,20)
• InChIKey: ZQVTYLSCDFZIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(5-methyl-1H-indol-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-(5-methyl-1H-indol-3-yl)pyridine-3-carboxamide
• 别名: 6-methyl-2-(5-methyl-1H-indol-3-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.228812
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3754935
• LogD (pH = 7.4): 2.3827496
• Log P: 2.382843
• 摩尔折射率: 78.4629 cm^3
• 极化性: 32.024475 Å^3
• 极化表面积: 71.77 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: 2
• Log P: 2.57
• LOG S: -3.33
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2