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

• ChemBase编号: 440938
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c1)c1cc(c(cc1)O)O)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)O)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C19H16N4O4/c1-8-16(19(26)27)9(2)22-17(8)13-6-11(12(7-20)18(21)23-13)10-3-4-14(24)15(25)5-10/h3-6,22,24-25H,1-2H3,(H2,21,23)(H,26,27)
• InChIKey: IXNXEOHNBSUJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.3077197
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.50712174
• LogD (pH = 7.4): -0.6761296
• Log P: 2.4088652
• 摩尔折射率: 100.5822 cm^3
• 极化性: 39.06428 Å^3
• 极化表面积: 156.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 5
• Log P: 2.7
• LOG S: -3.85
• 极化表面积: 156.25 Å^2