6-(8-methoxy-2-methylquinolin-5-yl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 519870
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: n1c(c2c3c(nc(cc3)C)c(cc2)OC)cccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1cccc(n1)c1ccc(c2c1ccc(n2)C)OC
• InChI: InChI=1S/C18H17N3O2/c1-11-7-8-13-12(9-10-16(23-3)17(13)20-11)14-5-4-6-15(21-14)18(22)19-2/h4-10H,1-3H3,(H,19,22)
• InChIKey: RPIOTICFIZKIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(8-methoxy-2-methylquinolin-5-yl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-(8-methoxy-2-methylquinolin-5-yl)-N-methylpyridine-2-carboxamide
• 别名: 6-(8-methoxy-2-methylquinolin-5-yl)-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.778099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.37793
• LogD (pH = 7.4): 2.380141
• Log P: 2.3801694
• 摩尔折射率: 87.2444 cm^3
• 极化性: 36.00197 Å^3
• 极化表面积: 64.11 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: 1.67
• LOG S: -2.87
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3