6-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol

• ChemBase编号: 710911
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(n(cnc1c1ccccc1)C(CCCC(O)(C)C)C)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1c(ncn1C(CCCC(O)(C)C)C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-5-20-24-15-13-19(26-20)22-21(18-11-7-6-8-12-18)25-16-27(22)17(2)10-9-14-23(3,4)28/h6-8,11-13,15-17,28H,5,9-10,14H2,1-4H3
• InChIKey: DGJHBCHLERYFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol
• IUPAC传统名: 6-[5-(2-ethylpyrimidin-4-yl)-4-phenylimidazol-1-yl]-2-methylheptan-2-ol
• 别名: 6-[5-(2-ethylpyrimidin-4-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.530733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.403669
• LogD (pH = 7.4): 4.4691653
• Log P: 4.4700756
• 摩尔折射率: 113.1101 cm^3
• 极化性: 46.22028 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -5.63
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 8