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

• ChemBase编号: 610183
• 分子式: C20H15N3O4
• 平均质量: 361.3508
• 单一同位素质量: 361.10625598
• SMILES: c1(c(c(nc(c1)c1cc(C(=O)O)ccc1)N)C#N)c1c(ccc(c1)O)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(O)ccc1OC)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H15N3O4/c1-27-18-6-5-13(24)8-15(18)14-9-17(23-19(22)16(14)10-21)11-3-2-4-12(7-11)20(25)26/h2-9,24H,1H3,(H2,22,23)(H,25,26)
• InChIKey: BWTKOSTXQSTSJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.972074
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.702056
• LogD (pH = 7.4): 0.0657655
• Log P: 3.1023872
• 摩尔折射率: 100.2373 cm^3
• 极化性: 39.751534 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: 3.32
• LOG S: -4.36
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 4