methyl 4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]thiophene-2-carboxylate

• ChemBase编号: 865616
• 分子式: C18H14N4O2S
• 平均质量: 350.39436
• 单一同位素质量: 350.08374671
• SMILES: c1(c(c2cc(sc2)C(=O)OC)cc(nc1N)c1ncc(cc1)C)C#N
• Canonical SMILES: COC(=O)c1scc(c1)c1cc(nc(c1C#N)N)c1ccc(cn1)C
• InChI: InChI=1S/C18H14N4O2S/c1-10-3-4-14(21-8-10)15-6-12(13(7-19)17(20)22-15)11-5-16(25-9-11)18(23)24-2/h3-6,8-9H,1-2H3,(H2,20,22)
• InChIKey: JCXZKFWFNCLFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]thiophene-2-carboxylate
• IUPAC传统名: methyl 4-[2-amino-3-cyano-6-(5-methylpyridin-2-yl)pyridin-4-yl]thiophene-2-carboxylate
• 别名: methyl 4-(6-amino-5-cyano-5'-methyl-2,2'-bipyridin-4-yl)thiophene-2-carboxylate

理论计算性质

JChem

• Acid pKa: 19.007896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.652527
• LogD (pH = 7.4): 3.6554227
• Log P: 3.65546
• 摩尔折射率: 95.9645 cm^3
• 极化性: 38.274746 Å^3
• 极化表面积: 101.89 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: 1
• Log P: 3.32
• LOG S: -4.86
• 极化表面积: 101.89 Å^2
• 可自由旋转的化学键: 4