5-methyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 818823
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(c(nc([nH]1)CNc1nc(c(cn1)C)N)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNc1ncc(c(n1)N)C
• InChI: InChI=1S/C21H21N7/c1-13-6-8-15(9-7-13)18-19(16-5-3-4-10-23-16)27-17(26-18)12-25-21-24-11-14(2)20(22)28-21/h3-11H,12H2,1-2H3,(H,26,27)(H3,22,24,25,28)
• InChIKey: ZQZLUMHAWIPOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: 5-methyl-N~2~-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 11.084337
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1917622
• LogD (pH = 7.4): 3.2851548
• Log P: 3.4413235
• 摩尔折射率: 112.1018 cm^3
• 极化性: 43.645542 Å^3
• 极化表面积: 105.4 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: 3
• Log P: 3.0
• LOG S: -4.47
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5