N4,6-dimethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 465438
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(c(nc([nH]1)CNc1nc(cc(n1)C)NC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CNc1nc(NCc2[nH]c(c(n2)c2ccc(cc2)C)c2ccccn2)nc(c1)C
• InChI: InChI=1S/C22H23N7/c1-14-7-9-16(10-8-14)20-21(17-6-4-5-11-24-17)28-19(27-20)13-25-22-26-15(2)12-18(23-3)29-22/h4-12H,13H2,1-3H3,(H,27,28)(H2,23,25,26,29)
• InChIKey: CFQAEAWAGOQDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,6-dimethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4,6-dimethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~,6-dimethyl-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: 11.084167
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5208375
• LogD (pH = 7.4): 2.7478344
• Log P: 3.3609765
• 摩尔折射率: 117.1455 cm^3
• 极化性: 45.490437 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.66
• LOG S: -5.14
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6