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

• ChemBase编号: 721046
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(c(nc([nH]1)CNC(=O)c1c(ncnc1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1cncnc1C
• InChI: InChI=1S/C22H20N6O/c1-14-6-8-16(9-7-14)20-21(18-5-3-4-10-24-18)28-19(27-20)12-25-22(29)17-11-23-13-26-15(17)2/h3-11,13H,12H2,1-2H3,(H,25,29)(H,27,28)
• InChIKey: TVEZKXNFUXYSJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1887803
• LogD (pH = 7.4): 2.2160537
• Log P: 2.216493
• 摩尔折射率: 110.4735 cm^3
• 极化性: 44.18217 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: 2.91
• LOG S: -4.49
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5