2-(2-fluoro-5-methylphenyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 865064
• 分子式: C14H13FN2O
• 平均质量: 244.2642232
• 单一同位素质量: 244.10119127
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)c1nc(C)ccc1C(=O)N)F
• InChI: InChI=1S/C14H13FN2O/c1-8-3-6-12(15)11(7-8)13-10(14(16)18)5-4-9(2)17-13/h3-7H,1-2H3,(H2,16,18)
• InChIKey: ISUCKMZSVMBOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methylphenyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(2-fluoro-5-methylphenyl)-6-methylpyridine-3-carboxamide
• 别名: 2-(2-fluoro-5-methylphenyl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.352381
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4247727
• LogD (pH = 7.4): 2.4267576
• Log P: 2.4267828
• 摩尔折射率: 67.5928 cm^3
• 极化性: 26.396273 Å^3
• 极化表面积: 55.98 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.48
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 2