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

• ChemBase编号: 546117
• 分子式: C18H15N3O3S
• 平均质量: 353.395
• 单一同位素质量: 353.08341236
• SMILES: c1(c(c2oc(cc2)CC)cc(nc1N)c1scc(c1)CC(=O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CC)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H15N3O3S/c1-2-11-3-4-15(24-11)12-7-14(21-18(20)13(12)8-19)16-5-10(9-25-16)6-17(22)23/h3-5,7,9H,2,6H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: IUNKFLHWXJPEPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.8490121
• LogD (pH = 7.4): 0.16110809
• Log P: 3.2547288
• 摩尔折射率: 94.7991 cm^3
• 极化性: 37.634686 Å^3
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.1088653
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 4.04
• LOG S: -5.1
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5