4,6-dimethyl-2-(quinolin-3-yl)pyridine-3-carboxamide

• ChemBase编号: 446321
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: c1(c(c(cc(n1)C)C)C(=O)N)c1cc2c(nc1)cccc2
• Canonical SMILES: Cc1cc(C)c(c(n1)c1cnc2c(c1)cccc2)C(=O)N
• InChI: InChI=1S/C17H15N3O/c1-10-7-11(2)20-16(15(10)17(18)21)13-8-12-5-3-4-6-14(12)19-9-13/h3-9H,1-2H3,(H2,18,21)
• InChIKey: ULFFFFPSOZLHCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(quinolin-3-yl)pyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-(quinolin-3-yl)pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-quinolin-3-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.73053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.362104
• LogD (pH = 7.4): 2.4406369
• Log P: 2.4417355
• 摩尔折射率: 81.2977 cm^3
• 极化性: 33.441895 Å^3
• 极化表面积: 68.87 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: 1
• Log P: 2.09
• LOG S: -3.01
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 2