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

• ChemBase编号: 654800
• 分子式: C19H14F2N6
• 平均质量: 364.3514664
• 单一同位素质量: 364.12480092
• SMILES: c1(c(nc([nH]1)CNc1ncc(cn1)F)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cnc(nc1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C19H14F2N6/c20-13-5-3-4-12(8-13)17-18(15-6-1-2-7-22-15)27-16(26-17)11-25-19-23-9-14(21)10-24-19/h1-10H,11H2,(H,26,27)(H,23,24,25)
• InChIKey: JXUAEGIWIGZNQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.915121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9071739
• LogD (pH = 7.4): 2.933884
• Log P: 2.934353
• 摩尔折射率: 97.4383 cm^3
• 极化性: 38.23022 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: 3.44
• LOG S: -4.79
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5