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

• ChemBase编号: 746688
• 分子式: C19H15N3O3S
• 平均质量: 365.4057
• 单一同位素质量: 365.08341236
• SMILES: c1(c(cc(nc1N)c1scc(c1)CC(=O)O)c1cc(OC)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OC)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C19H15N3O3S/c1-25-13-4-2-3-12(7-13)14-8-16(22-19(21)15(14)9-20)17-5-11(10-26-17)6-18(23)24/h2-5,7-8,10H,6H2,1H3,(H2,21,22)(H,23,24)
• InChIKey: MLDDCHWGAHABAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2111044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0022807
• LogD (pH = 7.4): 0.2859192
• Log P: 3.3147273
• 摩尔折射率: 99.1977 cm^3
• 极化性: 39.672485 Å^3
• 极化表面积: 109.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.72
• 极化表面积: 109.23 Å^2
• 可自由旋转的化学键: 5