2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(1H-imidazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 430780
• 分子式: C15H13N5S
• 平均质量: 295.36222
• 单一同位素质量: 295.08916644
• SMILES: c1(c2nc(c(c(c2)c2nc[nH]c2)C#N)N)c(sc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]cn1)c1cc(sc1C)C
• InChI: InChI=1S/C15H13N5S/c1-8-3-10(9(2)21-8)13-4-11(14-6-18-7-19-14)12(5-16)15(17)20-13/h3-4,6-7H,1-2H3,(H2,17,20)(H,18,19)
• InChIKey: YJQILBXTDCCFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(1H-imidazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(1H-imidazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,5-dimethyl-3-thienyl)-4-(1H-imidazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.115805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.959978
• LogD (pH = 7.4): 3.3858259
• Log P: 3.397046
• 摩尔折射率: 84.3382 cm^3
• 极化性: 33.3166 Å^3
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.85
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2