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

• ChemBase编号: 700227
• 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)c2ccccc2)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(n1C)C)C)c1ccccc1
• InChI: InChI=1S/C18H17N5/c1-11-16(15-10-21-12(2)23(15)3)14(9-19)18(20)22-17(11)13-7-5-4-6-8-13/h4-8,10H,1-3H3,(H2,20,22)
• InChIKey: OIUQGSVBRAQSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,3-dimethylimidazol-4-yl)-5-methyl-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-5-methyl-6-phenylnicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8529152
• LogD (pH = 7.4): 2.6447392
• Log P: 2.7191956
• 摩尔折射率: 91.7479 cm^3
• 极化性: 36.479446 Å^3
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.82
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2