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

• ChemBase编号: 623746
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2c(c(nc(c2C)c2ccc(cc2)OC)N)C#N)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(n1C)C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C19H19N5O/c1-11-17(16-10-22-12(2)24(16)3)15(9-20)19(21)23-18(11)13-5-7-14(25-4)8-6-13/h5-8,10H,1-4H3,(H2,21,23)
• InChIKey: PZEXVPSJDMIGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6947341
• LogD (pH = 7.4): 2.4870534
• Log P: 2.5615242
• 摩尔折射率: 98.2111 cm^3
• 极化性: 38.95546 Å^3
• 极化表面积: 89.75 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.88
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3