2-(5-fluoroquinolin-8-yl)-N-methylpyridine-4-carboxamide

• ChemBase编号: 595237
• 分子式: C16H12FN3O
• 平均质量: 281.2843832
• 单一同位素质量: 281.09644024
• SMILES: c1(c2c(c(cc1)F)cccn2)c1cc(C(=O)NC)ccn1
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1ccc(c2c1nccc2)F
• InChI: InChI=1S/C16H12FN3O/c1-18-16(21)10-6-8-19-14(9-10)12-4-5-13(17)11-3-2-7-20-15(11)12/h2-9H,1H3,(H,18,21)
• InChIKey: JHVNZCZZYOSORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoroquinolin-8-yl)-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-(5-fluoroquinolin-8-yl)-N-methylpyridine-4-carboxamide
• 别名: 2-(5-fluoroquinolin-8-yl)-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.31121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1608868
• LogD (pH = 7.4): 2.1632912
• Log P: 2.163322
• 摩尔折射率: 76.7781 cm^3
• 极化性: 31.334375 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.83
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 2