2-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 551173
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1(c(c2cnc(nc2)CC)ncc1)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1cnc(nc1)CC
• InChI: InChI=1S/C16H18N4OS/c1-3-15-18-9-12(10-19-15)16-17-6-7-20(16)11-13(21-2)14-5-4-8-22-14/h4-10,13H,3,11H2,1-2H3
• InChIKey: SIRMFIGJHHDDRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-5-{1-[2-methoxy-2-(2-thienyl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5237303
• LogD (pH = 7.4): 2.9045327
• Log P: 2.913279
• 摩尔折射率: 97.1429 cm^3
• 极化性: 33.6129 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6