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

• ChemBase编号: 649536
• 分子式: C18H15N3O3S
• 平均质量: 353.395
• 单一同位素质量: 353.08341236
• SMILES: c1(c2c(c(nc(c3scc(c3)CC(=O)O)c2)N)C#N)oc(c(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1oc(c(c1)C)C)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H15N3O3S/c1-9-3-15(24-10(9)2)12-6-14(21-18(20)13(12)7-19)16-4-11(8-25-16)5-17(22)23/h3-4,6,8H,5H2,1-2H3,(H2,20,21)(H,22,23)
• InChIKey: ZWOOXGZFVIIGTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1055503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8367403
• LogD (pH = 7.4): 0.14990558
• Log P: 3.2456279
• 摩尔折射率: 95.3163 cm^3
• 极化性: 37.556854 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: 3.97
• LOG S: -5.04
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 4