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

• ChemBase编号: 792159
• 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)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)c1c(ncn1C(CCCC(O)(C)C)C)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-5-20-24-14-19(15-25-20)22-21(18-11-7-6-8-12-18)26-16-27(22)17(2)10-9-13-23(3,4)28/h6-8,11-12,14-17,28H,5,9-10,13H2,1-4H3
• InChIKey: VPCWJAJWFSASNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(2-ethylpyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]-2-methylheptan-2-ol
• IUPAC传统名: 6-[5-(2-ethylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-2-methylheptan-2-ol
• 别名: 6-[5-(2-ethylpyrimidin-5-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): 3.9404829
• LogD (pH = 7.4): 4.0807953
• Log P: 4.0829625
• 摩尔折射率: 113.4821 cm^3
• 极化性: 46.217686 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: 3.38
• LOG S: -4.85
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 8