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

• ChemBase编号: 449259
• 分子式: C17H13N5O3S
• 平均质量: 367.38182
• 单一同位素质量: 367.0739103
• SMILES: c1(c(nc(c2scc(c2)CC(=O)O)cc1c1cnc(nc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C17H13N5O3S/c1-25-17-20-6-10(7-21-17)11-4-13(22-16(19)12(11)5-18)14-2-9(8-26-14)3-15(23)24/h2,4,6-8H,3H2,1H3,(H2,19,22)(H,23,24)
• InChIKey: CUXPNKJEHMIXDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0316973
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.58865935
• LogD (pH = 7.4): -1.0719573
• Log P: 2.070003
• 摩尔折射率: 95.808 cm^3
• 极化性: 37.90935 Å^3
• 极化表面积: 135.01 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: 7
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 135.01 Å^2
• 可自由旋转的化学键: 5