N-methyl-2-(6-methylquinolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 665777
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: c1(c(C(=O)NC)cccn1)c1c2c(nccc2)ccc1C
• Canonical SMILES: CNC(=O)c1cccnc1c1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H15N3O/c1-11-7-8-14-12(5-3-9-19-14)15(11)16-13(17(21)18-2)6-4-10-20-16/h3-10H,1-2H3,(H,18,21)
• InChIKey: MRSJQNWGAPJYEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5163355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5002139
• LogD (pH = 7.4): 2.533598
• Log P: 2.5340414
• 摩尔折射率: 81.6029 cm^3
• 极化性: 33.521454 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.87
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2