5-[6-amino-5-cyano-4-(4-hydroxy-2-methoxyphenyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 593257
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c2c(cc(cc2)O)OC)c1)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1OC)O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C20H18N4O4/c1-9-17(20(26)27)10(2)23-18(9)15-7-13(14(8-21)19(22)24-15)12-5-4-11(25)6-16(12)28-3/h4-7,23,25H,1-3H3,(H2,22,24)(H,26,27)
• InChIKey: SZPBHWVNAOSUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-amino-5-cyano-4-(4-hydroxy-2-methoxyphenyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(4-hydroxy-2-methoxyphenyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-[6-amino-5-cyano-4-(4-hydroxy-2-methoxyphenyl)pyridin-2-yl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2357109
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.6529614
• LogD (pH = 7.4): -0.5236587
• Log P: 2.6431253
• 摩尔折射率: 105.0645 cm^3
• 极化性: 40.97945 Å^3
• 极化表面积: 145.25 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: 4
• Log P: 3.09
• LOG S: -4.28
• 极化表面积: 145.25 Å^2
• 可自由旋转的化学键: 4