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

• ChemBase编号: 402493
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)C)N)C#N)nc([nH]c1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]c(n1)C)C)c1ccc(cc1)C
• InChI: InChI=1S/C18H17N5/c1-10-4-6-13(7-5-10)17-11(2)16(14(8-19)18(20)23-17)15-9-21-12(3)22-15/h4-7,9H,1-3H3,(H2,20,23)(H,21,22)
• InChIKey: YBSUZZPKQYWGCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.669221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5992267
• LogD (pH = 7.4): 3.4329312
• Log P: 3.47479
• 摩尔折射率: 91.6429 cm^3
• 极化性: 36.49348 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: 3.9
• LOG S: -5.01
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2