4-(thiophen-2-yl)-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 306455
• 分子式: C9H5F3N2OS
• 平均质量: 246.2090096
• 单一同位素质量: 246.00746845
• SMILES: c1(cc(nc(=O)[nH]1)c1sccc1)C(F)(F)F
• Canonical SMILES: O=c1nc(cc([nH]1)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C9H5F3N2OS/c10-9(11,12)7-4-5(13-8(15)14-7)6-2-1-3-16-6/h1-4H,(H,13,14,15)
• InChIKey: ROAZETBLNZFDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiophen-2-yl)-6-(trifluoromethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(thiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidin-2-one
• 别名: 4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2(1H)-one

登记号

• CAS号: 67804-95-9
• MDL号: MFCD03532401

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9517097
• LogD (pH = 7.4): 1.3604002
• Log P: 1.9796913
• 摩尔折射率: 53.2318 cm^3
• 极化性: 18.742191 Å^3
• 极化表面积: 41.46 Å^2