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

• ChemBase编号: 467939
• 分子式: C18H13N3O3S
• 平均质量: 351.37912
• 单一同位素质量: 351.06776229
• SMILES: c1(c(cc(nc1N)c1scc(c1)CC(=O)O)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H13N3O3S/c19-8-14-13(11-2-1-3-12(22)6-11)7-15(21-18(14)20)16-4-10(9-25-16)5-17(23)24/h1-4,6-7,9,22H,5H2,(H2,20,21)(H,23,24)
• InChIKey: KFYIBAZAIQXKDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2139783
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.859056
• LogD (pH = 7.4): 0.13738364
• Log P: 3.1688333
• 摩尔折射率: 94.7154 cm^3
• 极化性: 37.757973 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: 2.99
• LOG S: -3.61
• 极化表面积: 120.23 Å^2
• 可自由旋转的化学键: 4