2-{5-[6-amino-5-cyano-4-(4-hydroxyphenyl)pyridin-2-yl]thiophen-3-yl}acetic acid

• ChemBase编号: 551710
• 分子式: C18H13N3O3S
• 平均质量: 351.37912
• 单一同位素质量: 351.06776229
• SMILES: c1(c(nc(c2scc(c2)CC(=O)O)cc1c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H13N3O3S/c19-8-14-13(11-1-3-12(22)4-2-11)7-15(21-18(14)20)16-5-10(9-25-16)6-17(23)24/h1-5,7,9,22H,6H2,(H2,20,21)(H,23,24)
• InChIKey: WHLUPHAWLAPMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-amino-5-cyano-4-(4-hydroxyphenyl)pyridin-2-yl]thiophen-3-yl}acetic acid
• IUPAC传统名: {5-[6-amino-5-cyano-4-(4-hydroxyphenyl)pyridin-2-yl]thiophen-3-yl}acetic acid
• 别名: {5-[6-amino-5-cyano-4-(4-hydroxyphenyl)pyridin-2-yl]-3-thienyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.2114325
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8577081
• LogD (pH = 7.4): 0.12467503
• Log P: 3.1688333
• 摩尔折射率: 94.7154 cm^3
• 极化性: 37.7549 Å^3
• 极化表面积: 120.23 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: 5
• 质子供体: 3
• Log P: 2.96
• LOG S: -3.58
• 极化表面积: 120.23 Å^2
• 可自由旋转的化学键: 4