2-(8-methoxy-2-methylquinolin-5-yl)pyridine-4-carboxamide

• ChemBase编号: 850961
• 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)ccn1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C17H15N3O2/c1-10-3-4-13-12(5-6-15(22-2)16(13)20-10)14-9-11(17(18)21)7-8-19-14/h3-9H,1-2H3,(H2,18,21)
• InChIKey: QSJGQQWODVEEDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methylquinolin-5-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-(8-methoxy-2-methylquinolin-5-yl)pyridine-4-carboxamide
• 别名: 2-(8-methoxy-2-methylquinolin-5-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.983641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7677549
• LogD (pH = 7.4): 1.7706066
• Log P: 1.7706429
• 摩尔折射率: 82.7197 cm^3
• 极化性: 34.150345 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: 2.61
• LOG S: -3.57
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 3