5-[6-amino-5-cyano-4-(1,2-dimethyl-1H-imidazol-5-yl)pyridin-2-yl]thiophene-3-carboxylic acid

• ChemBase编号: 510588
• 分子式: C16H13N5O2S
• 平均质量: 339.37172
• 单一同位素质量: 339.07899568
• SMILES: c1(c2c(c(nc(c3cc(cs3)C(=O)O)c2)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(n1C)C)c1scc(c1)C(=O)O
• InChI: InChI=1S/C16H13N5O2S/c1-8-19-6-13(21(8)2)10-4-12(20-15(18)11(10)5-17)14-3-9(7-24-14)16(22)23/h3-4,6-7H,1-2H3,(H2,18,20)(H,22,23)
• InChIKey: VXDJDCONHBTMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-amino-5-cyano-4-(1,2-dimethyl-1H-imidazol-5-yl)pyridin-2-yl]thiophene-3-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(2,3-dimethylimidazol-4-yl)pyridin-2-yl]thiophene-3-carboxylic acid
• 别名: 5-[6-amino-5-cyano-4-(1,2-dimethyl-1H-imidazol-5-yl)pyridin-2-yl]thiophene-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5479126
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.32018006
• LogD (pH = 7.4): -0.4132003
• Log P: 0.34397608
• 摩尔折射率: 90.8528 cm^3
• 极化性: 35.64708 Å^3
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.36
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3