2-(2-{1-[3-(2-methylpyrimidin-4-yl)phenyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol

• ChemBase编号: 493382
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(n(c2cc(c3nc(ncc3)C)ccc2)ccn1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1nccn1c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C22H20N4O2/c1-16-23-10-9-20(25-16)17-5-4-6-18(15-17)26-12-11-24-22(26)19-7-2-3-8-21(19)28-14-13-27/h2-12,15,27H,13-14H2,1H3
• InChIKey: HNWUWLDQPKWHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(2-methylpyrimidin-4-yl)phenyl]-1H-imidazol-2-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{1-[3-(2-methylpyrimidin-4-yl)phenyl]imidazol-2-yl}phenoxy)ethanol
• 别名: 2-(2-{1-[3-(2-methylpyrimidin-4-yl)phenyl]-1H-imidazol-2-yl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2032325
• LogD (pH = 7.4): 3.4878361
• Log P: 3.4933403
• 摩尔折射率: 127.9164 cm^3
• 极化性: 43.640366 Å^3
• 极化表面积: 73.06 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6