5-cyano-6-(2,4-dimethoxyphenyl)-2-methylpyridine-3-carboxylic acid

• ChemBase编号: 400986
• 分子式: C16H14N2O4
• 平均质量: 298.29336
• 单一同位素质量: 298.09535694
• SMILES: n1c(c2c(cc(cc2)OC)OC)c(cc(c1C)C(=O)O)C#N
• Canonical SMILES: COc1ccc(c(c1)OC)c1nc(C)c(cc1C#N)C(=O)O
• InChI: InChI=1S/C16H14N2O4/c1-9-13(16(19)20)6-10(8-17)15(18-9)12-5-4-11(21-2)7-14(12)22-3/h4-7H,1-3H3,(H,19,20)
• InChIKey: QUHGGSKXIPJOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-6-(2,4-dimethoxyphenyl)-2-methylpyridine-3-carboxylic acid
• IUPAC传统名: 5-cyano-6-(2,4-dimethoxyphenyl)-2-methylpyridine-3-carboxylic acid
• 别名: 5-cyano-6-(2,4-dimethoxyphenyl)-2-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5358334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16075961
• LogD (pH = 7.4): -1.2461444
• Log P: 2.1183558
• 摩尔折射率: 79.161 cm^3
• 极化性: 31.348606 Å^3
• 极化表面积: 92.44 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: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.11
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 4