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

• ChemBase编号: 662718
• 分子式: C17H13N3O4S
• 平均质量: 355.36782
• 单一同位素质量: 355.06267691
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1scc(c1)CC(=O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C17H13N3O4S/c18-6-12-11(14-2-1-10(7-21)24-14)5-13(20-17(12)19)15-3-9(8-25-15)4-16(22)23/h1-3,5,8,21H,4,7H2,(H2,19,20)(H,22,23)
• InChIKey: HBLBAKKJHITWIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0980396
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.26935378
• LogD (pH = 7.4): -1.415082
• Log P: 1.6852965
• 摩尔折射率: 91.8188 cm^3
• 极化性: 36.501537 Å^3
• 极化表面积: 133.37 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: 6
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.26
• 极化表面积: 133.37 Å^2
• 可自由旋转的化学键: 5