2-(2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)ethan-1-ol

• ChemBase编号: 706855
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: n1(c(c2cnc(nc2)c2sccc2)ncc1)c1c(CCO)cccc1
• Canonical SMILES: OCCc1ccccc1n1ccnc1c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H16N4OS/c24-10-7-14-4-1-2-5-16(14)23-9-8-20-19(23)15-12-21-18(22-13-15)17-6-3-11-25-17/h1-6,8-9,11-13,24H,7,10H2
• InChIKey: VBIRMKRLFGWTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)ethan-1-ol
• IUPAC传统名: 2-(2-{2-[2-(thiophen-2-yl)pyrimidin-5-yl]imidazol-1-yl}phenyl)ethanol
• 别名: 2-(2-{2-[2-(2-thienyl)pyrimidin-5-yl]-1H-imidazol-1-yl}phenyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.8604765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0981941
• LogD (pH = 7.4): 3.3296146
• Log P: 3.3337402
• 摩尔折射率: 129.6442 cm^3
• 极化性: 39.08251 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: 3.26
• LOG S: -4.53
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 5