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

• ChemBase编号: 702846
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c1(c(c2nc([nH]c2)C)cc(nc1N)c1ccc(cc1)CC)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c[nH]c(n1)C)c1ccc(cc1)CC
• InChI: InChI=1S/C18H17N5/c1-3-12-4-6-13(7-5-12)16-8-14(15(9-19)18(20)23-16)17-10-21-11(2)22-17/h4-8,10H,3H2,1-2H3,(H2,20,23)(H,21,22)
• InChIKey: JIIDEOLURNCKCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5261593
• LogD (pH = 7.4): 3.3635032
• Log P: 3.4059372
• 摩尔折射率: 91.2027 cm^3
• 极化性: 36.575127 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: 3.97
• LOG S: -5.07
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 3