N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methylpyrimidin-4-amine

• ChemBase编号: 574205
• 分子式: C20H17FN6
• 平均质量: 360.3875832
• 单一同位素质量: 360.14987279
• SMILES: c1(c(nc([nH]1)CNc1nc(ncc1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNc1ccnc(n1)C
• InChI: InChI=1S/C20H17FN6/c1-13-22-10-8-17(25-13)24-12-18-26-19(14-5-4-6-15(21)11-14)20(27-18)16-7-2-3-9-23-16/h2-11H,12H2,1H3,(H,26,27)(H,22,24,25)
• InChIKey: AGKPGUCBKMHVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methylpyrimidin-4-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-methylpyrimidin-4-amine
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 10.917009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4281616
• LogD (pH = 7.4): 3.311853
• Log P: 3.350977
• 摩尔折射率: 102.2138 cm^3
• 极化性: 40.34993 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 3.55
• LOG S: -4.86
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5