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

• ChemBase编号: 392492
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(c(nc([nH]1)CNc1nc(ncc1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNc1ccnc(n1)C
• InChI: InChI=1S/C21H20N6/c1-14-6-8-16(9-7-14)20-21(17-5-3-4-11-23-17)27-19(26-20)13-24-18-10-12-22-15(2)25-18/h3-12H,13H2,1-2H3,(H,26,27)(H,22,24,25)
• InChIKey: OLTJOENOQOYZDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.08594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7817485
• LogD (pH = 7.4): 3.6647356
• Log P: 3.7038133
• 摩尔折射率: 107.0386 cm^3
• 极化性: 42.530365 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.21
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5