N4-ethyl-N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 758837
• 分子式: C21H20FN7
• 平均质量: 389.4288032
• 单一同位素质量: 389.1764219
• SMILES: c1(c(nc([nH]1)CNc1nc(ccn1)NCC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H20FN7/c1-2-23-17-9-11-25-21(29-17)26-13-18-27-19(14-6-5-7-15(22)12-14)20(28-18)16-8-3-4-10-24-16/h3-12H,2,13H2,1H3,(H,27,28)(H2,23,25,26,29)
• InChIKey: SGTADEGSTDSGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 10.915078
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9246187
• LogD (pH = 7.4): 3.0254405
• Log P: 3.2156947
• 摩尔折射率: 112.4778 cm^3
• 极化性: 43.40268 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: 3.29
• LOG S: -4.85
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 7