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

• ChemBase编号: 403177
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c1(c2c(c(nc(c2C)c2ccccc2)N)C#N)nc([nH]c1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]c(n1)C)C)c1ccccc1
• InChI: InChI=1S/C17H15N5/c1-10-15(14-9-20-11(2)21-14)13(8-18)17(19)22-16(10)12-6-4-3-5-7-12/h3-7,9H,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: WTSKDYPFOXVZLN-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-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-4-(2-methyl-1H-imidazol-4-yl)-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-4-(2-methyl-1H-imidazol-4-yl)-6-phenylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.669138
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0858457
• LogD (pH = 7.4): 2.9195104
• Log P: 2.9613686
• 摩尔折射率: 86.6017 cm^3
• 极化性: 34.72907 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: 3.44
• LOG S: -4.51
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2