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

• ChemBase编号: 507378
• 分子式: C16H11N3O3S
• 平均质量: 325.34184
• 单一同位素质量: 325.05211223
• SMILES: c1(c(cc(nc1N)c1scc(c1)CC(=O)O)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccco1)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C16H11N3O3S/c17-7-11-10(13-2-1-3-22-13)6-12(19-16(11)18)14-4-9(8-23-14)5-15(20)21/h1-4,6,8H,5H2,(H2,18,19)(H,20,21)
• InChIKey: AOKUDENDLMYDQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.103559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1219524
• LogD (pH = 7.4): -0.5642731
• Log P: 2.5326452
• 摩尔折射率: 85.1254 cm^3
• 极化性: 34.032475 Å^3
• 极化表面积: 113.14 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: 2
• Log P: 3.05
• LOG S: -4.05
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 4