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

• ChemBase编号: 475728
• 分子式: C17H14N4O2S
• 平均质量: 338.38366
• 单一同位素质量: 338.08374671
• SMILES: c1(c(c([nH]c1C)c1nc(c(c(c1)c1sccc1)C#N)N)C)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccs1)c1[nH]c(c(c1C)C(=O)O)C
• InChI: InChI=1S/C17H14N4O2S/c1-8-14(17(22)23)9(2)20-15(8)12-6-10(13-4-3-5-24-13)11(7-18)16(19)21-12/h3-6,20H,1-2H3,(H2,19,21)(H,22,23)
• InChIKey: CTGOEIVMYYFLLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1865647
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8917642
• LogD (pH = 7.4): -0.24684595
• Log P: 2.944407
• 摩尔折射率: 93.5103 cm^3
• 极化性: 36.517834 Å^3
• 极化表面积: 115.79 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: 4
• 质子供体: 3
• Log P: 3.91
• LOG S: -5.27
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 3