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

• ChemBase编号: 619607
• 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(ccn1)NCC)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C22H23N7/c1-3-23-18-11-13-25-22(29-18)26-14-19-27-20(16-9-7-15(2)8-10-16)21(28-19)17-6-4-5-12-24-17/h4-13H,3,14H2,1-2H3,(H,27,28)(H2,23,25,26,29)
• InChIKey: GUAXGZAWZCZYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-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: 11.083621
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2948308
• LogD (pH = 7.4): 3.3961904
• Log P: 3.5864143
• 摩尔折射率: 117.3026 cm^3
• 极化性: 45.571472 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.73
• LOG S: -5.2
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7