5-fluoro-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 679876
• 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)CNc1ncc(cn1)F)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNc1ncc(cn1)F
• InChI: InChI=1S/C20H17FN6/c1-13-5-7-14(8-6-13)18-19(16-4-2-3-9-22-16)27-17(26-18)12-25-20-23-10-15(21)11-24-20/h2-11H,12H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: GCGTZXGHNUPSCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.0837555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2773538
• LogD (pH = 7.4): 3.3046336
• Log P: 3.3050725
• 摩尔折射率: 102.2631 cm^3
• 极化性: 40.35337 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: 3.87
• LOG S: -5.13
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5