2-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]-1-phenylethan-1-ol

• ChemBase编号: 373799
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(c2cnc(nc2)C2CCCCC2)ncc1)CC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)Cn1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C21H24N4O/c26-19(16-7-3-1-4-8-16)15-25-12-11-22-21(25)18-13-23-20(24-14-18)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17,19,26H,2,5-6,9-10,15H2
• InChIKey: XXGDVARRFNDOSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3685641
• LogD (pH = 7.4): 3.7475703
• Log P: 3.7562473
• 摩尔折射率: 112.0771 cm^3
• 极化性: 39.68953 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 3.17
• LOG S: -4.45
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5