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

• ChemBase编号: 598835
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(cn(c2c1cccc2)CC)c1nc(c(c(c2nc([nH]c2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)C)c1cn(c2c1cccc2)CC
• InChI: InChI=1S/C20H18N6/c1-3-26-11-16(13-6-4-5-7-19(13)26)17-8-14(15(9-21)20(22)25-17)18-10-23-12(2)24-18/h4-8,10-11H,3H2,1-2H3,(H2,22,25)(H,23,24)
• InChIKey: YKSACQHSZBJEFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.643211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2475367
• LogD (pH = 7.4): 3.0847654
• Log P: 3.1271932
• 摩尔折射率: 102.2923 cm^3
• 极化性: 41.82753 Å^3
• 极化表面积: 96.31 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: 3.83
• LOG S: -5.23
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3