2-amino-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-6-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 676704
• 分子式: C16H15N5S
• 平均质量: 309.3888
• 单一同位素质量: 309.10481651
• SMILES: c1(c2c(c(nc(c2)c2sccc2)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c(nc1C)CC)c1cccs1
• InChI: InChI=1S/C16H15N5S/c1-3-14-19-9(2)15(21-14)10-7-12(13-5-4-6-22-13)20-16(18)11(10)8-17/h4-7H,3H2,1-2H3,(H2,18,20)(H,19,21)
• InChIKey: BGFHNKLNAWESTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.636793
• LogD (pH = 7.4): 2.5374649
• Log P: 2.5911522
• 摩尔折射率: 87.9183 cm^3
• 极化性: 35.161633 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.97
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 3