methyl 4-[2-amino-3-cyano-6-(1H-pyrrol-3-yl)pyridin-4-yl]thiophene-2-carboxylate

• ChemBase编号: 505358
• 分子式: C16H12N4O2S
• 平均质量: 324.35708
• 单一同位素质量: 324.06809664
• SMILES: c1(c(c2cc(sc2)C(=O)OC)cc(nc1N)c1c[nH]cc1)C#N
• Canonical SMILES: COC(=O)c1scc(c1)c1cc(nc(c1C#N)N)c1cc[nH]c1
• InChI: InChI=1S/C16H12N4O2S/c1-22-16(21)14-4-10(8-23-14)11-5-13(9-2-3-19-7-9)20-15(18)12(11)6-17/h2-5,7-8,19H,1H3,(H2,18,20)
• InChIKey: XTQZRHYIIPXLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-3-cyano-6-(1H-pyrrol-3-yl)pyridin-4-yl]thiophene-2-carboxylate
• IUPAC传统名: methyl 4-[2-amino-3-cyano-6-(1H-pyrrol-3-yl)pyridin-4-yl]thiophene-2-carboxylate
• 别名: methyl 4-[2-amino-3-cyano-6-(1H-pyrrol-3-yl)pyridin-4-yl]thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.168879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0533795
• LogD (pH = 7.4): 3.05374
• Log P: 3.0537446
• 摩尔折射率: 88.211 cm^3
• 极化性: 35.10908 Å^3
• 极化表面积: 104.79 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: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.17
• 极化表面积: 104.79 Å^2
• 可自由旋转的化学键: 4