2-(3-fluoro-4-methoxyphenyl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 664801
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(c(nc(c(c1)C)C)c1cc(c(cc1)OC)F)C(=O)N
• Canonical SMILES: COc1ccc(cc1F)c1nc(C)c(cc1C(=O)N)C
• InChI: InChI=1S/C15H15FN2O2/c1-8-6-11(15(17)19)14(18-9(8)2)10-4-5-13(20-3)12(16)7-10/h4-7H,1-3H3,(H2,17,19)
• InChIKey: VTALYYFOZLUYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methoxyphenyl)-5,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-(3-fluoro-4-methoxyphenyl)-5,6-dimethylpyridine-3-carboxamide
• 别名: 2-(3-fluoro-4-methoxyphenyl)-5,6-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.536017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2304194
• LogD (pH = 7.4): 2.268602
• Log P: 2.2691116
• 摩尔折射率: 74.056 cm^3
• 极化性: 28.912968 Å^3
• 极化表面积: 65.21 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.08
• 极化表面积: 65.21 Å^2
• 可自由旋转的化学键: 3