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

• ChemBase编号: 765290
• 分子式: C14H11N5S
• 平均质量: 281.33564
• 单一同位素质量: 281.07351638
• SMILES: c1(c(c2nc([nH]c2)C)cc(nc1N)c1cscc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)C)c1cscc1
• InChI: InChI=1S/C14H11N5S/c1-8-17-6-13(18-8)10-4-12(9-2-3-20-7-9)19-14(16)11(10)5-15/h2-4,6-7H,1H3,(H2,16,19)(H,17,18)
• InChIKey: WJEZKUDHTUDCOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.644648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3486948
• LogD (pH = 7.4): 2.1859584
• Log P: 2.2283893
• 摩尔折射率: 78.6663 cm^3
• 极化性: 31.557178 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: 2.65
• LOG S: -3.78
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2