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

• ChemBase编号: 344697
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(c(nc([nH]1)CNC(=O)c1ncncc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1ccncn1
• InChI: InChI=1S/C21H18N6O/c1-14-5-7-15(8-6-14)19-20(16-4-2-3-10-23-16)27-18(26-19)12-24-21(28)17-9-11-22-13-25-17/h2-11,13H,12H2,1H3,(H,24,28)(H,26,27)
• InChIKey: CCWUITGABJDQBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.083684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.443282
• LogD (pH = 7.4): 2.4705346
• Log P: 2.4709733
• 摩尔折射率: 105.51 cm^3
• 极化性: 42.419926 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5