4-[6-amino-5-cyano-4-(4-hydroxy-3-methoxyphenyl)pyridin-2-yl]benzoic acid

• ChemBase编号: 781837
• 分子式: C20H15N3O4
• 平均质量: 361.3508
• 单一同位素质量: 361.10625598
• SMILES: c1(c(cc(nc1N)c1ccc(C(=O)O)cc1)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)OC)O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H15N3O4/c1-27-18-8-13(6-7-17(18)24)14-9-16(23-19(22)15(14)10-21)11-2-4-12(5-3-11)20(25)26/h2-9,24H,1H3,(H2,22,23)(H,25,26)
• InChIKey: AOQKTYIHSDBBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-amino-5-cyano-4-(4-hydroxy-3-methoxyphenyl)pyridin-2-yl]benzoic acid
• IUPAC传统名: 4-[6-amino-5-cyano-4-(4-hydroxy-3-methoxyphenyl)pyridin-2-yl]benzoic acid
• 别名: 4-[6-amino-5-cyano-4-(4-hydroxy-3-methoxyphenyl)pyridin-2-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9945958
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.6770402
• LogD (pH = 7.4): 0.040750932
• Log P: 2.9513187
• 摩尔折射率: 100.2373 cm^3
• 极化性: 39.74825 Å^3
• 极化表面积: 129.46 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: 3
• Log P: 3.18
• LOG S: -4.82
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 4