4-amino-2-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile

• ChemBase编号: 587587
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: c1(c(nc([nH]1)CNc1nc(c(C#N)cn1)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: N#Cc1cnc(nc1N)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H18N8/c1-13-5-7-14(8-6-13)18-19(16-4-2-3-9-24-16)28-17(27-18)12-26-21-25-11-15(10-22)20(23)29-21/h2-9,11H,12H2,1H3,(H,27,28)(H3,23,25,26,29)
• InChIKey: DVQXSAKMKJHYOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile
• 别名: 4-amino-2-({[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}amino)pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.082611
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.7517998
• LogD (pH = 7.4): 2.7835023
• Log P: 2.7839985
• 摩尔折射率: 112.7822 cm^3
• 极化性: 43.69065 Å^3
• 极化表面积: 129.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.82
• 极化表面积: 129.19 Å^2
• 可自由旋转的化学键: 5