N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 565532
• 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(cc(n1)C)NC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CNc1nc(NCc2[nH]c(c(n2)c2cccc(c2)F)c2ccccn2)nc(c1)C
• InChI: InChI=1S/C21H20FN7/c1-13-10-17(23-2)29-21(26-13)25-12-18-27-19(14-6-5-7-15(22)11-14)20(28-18)16-8-3-4-9-24-16/h3-11H,12H2,1-2H3,(H,27,28)(H2,23,25,26,29)
• InChIKey: LQZALKRRNWFGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 10.915657
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.150625
• LogD (pH = 7.4): 2.3770845
• Log P: 2.990257
• 摩尔折射率: 112.3207 cm^3
• 极化性: 43.323597 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: 3.22
• LOG S: -4.79
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6