2-(8-methoxy-2-methylquinolin-5-yl)-4,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 663522
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(c(cc(n1)C)C)C(=O)N)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nc(C)cc(c1C(=O)N)C
• InChI: InChI=1S/C19H19N3O2/c1-10-9-12(3)22-18(16(10)19(20)23)14-7-8-15(24-4)17-13(14)6-5-11(2)21-17/h5-9H,1-4H3,(H2,20,23)
• InChIKey: LIBJNIKDOFBGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methylquinolin-5-yl)-4,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(8-methoxy-2-methylquinolin-5-yl)-4,6-dimethylpyridine-3-carboxamide
• 别名: 2-(8-methoxy-2-methylquinolin-5-yl)-4,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.776605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.293975
• LogD (pH = 7.4): 2.413673
• Log P: 2.4154346
• 摩尔折射率: 92.3524 cm^3
• 极化性: 37.686836 Å^3
• 极化表面积: 78.1 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.94
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3