2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-phenylethan-1-ol

• ChemBase编号: 732973
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(n(cnc1c1ccccc1)CC(c1ccccc1)O)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1n(cnc1c1ccccc1)CC(c1ccccc1)O
• InChI: InChI=1S/C23H22N4O/c1-2-21-24-14-13-19(26-21)23-22(18-11-7-4-8-12-18)25-16-27(23)15-20(28)17-9-5-3-6-10-17/h3-14,16,20,28H,2,15H2,1H3
• InChIKey: LLAJLASMJZLYAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-phenylethan-1-ol
• IUPAC传统名: 2-[5-(2-ethylpyrimidin-4-yl)-4-phenylimidazol-1-yl]-1-phenylethanol
• 别名: 2-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.017237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2449636
• LogD (pH = 7.4): 4.310941
• Log P: 4.3118587
• 摩尔折射率: 109.8061 cm^3
• 极化性: 44.77391 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 4.28
• LOG S: -5.56
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6