5-(8-methoxy-2-methylquinolin-5-yl)pyridine-3-carboxamide

• ChemBase编号: 354568
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c12c(nc(cc2)C)c(ccc1c1cc(C(=O)N)cnc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C17H15N3O2/c1-10-3-4-14-13(5-6-15(22-2)16(14)20-10)11-7-12(17(18)21)9-19-8-11/h3-9H,1-2H3,(H2,18,21)
• InChIKey: YPRJUJIXHLDCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-methoxy-2-methylquinolin-5-yl)pyridine-3-carboxamide
• IUPAC传统名: 5-(8-methoxy-2-methylquinolin-5-yl)pyridine-3-carboxamide
• 别名: 5-(8-methoxy-2-methyl-5-quinolinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.550684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.380064
• LogD (pH = 7.4): 1.3847332
• Log P: 1.3847926
• 摩尔折射率: 83.0917 cm^3
• 极化性: 34.147995 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: 2.4
• LOG S: -3.39
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3