2-(2,3-dimethoxyphenyl)-5,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 597186
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(c(cc(c(n1)C)C)C(=O)N)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc(C)c(cc1C(=O)N)C
• InChI: InChI=1S/C16H18N2O3/c1-9-8-12(16(17)19)14(18-10(9)2)11-6-5-7-13(20-3)15(11)21-4/h5-8H,1-4H3,(H2,17,19)
• InChIKey: ZRAIAKOTCCYAKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.417829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9624608
• LogD (pH = 7.4): 1.9686588
• Log P: 1.9687384
• 摩尔折射率: 80.3028 cm^3
• 极化性: 31.782927 Å^3
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.78
• 极化表面积: 74.44 Å^2
• 可自由旋转的化学键: 4