2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 619437
• 分子式: C12H12F3N5O3S
• 平均质量: 363.3155896
• 单一同位素质量: 363.06129493
• SMILES: c1(nc(no1)CCNC(=O)CSc1[nH]c(=O)cc(n1)C)C(F)(F)F
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCCc1noc(n1)C(F)(F)F
• InChI: InChI=1S/C12H12F3N5O3S/c1-6-4-8(21)19-11(17-6)24-5-9(22)16-3-2-7-18-10(23-20-7)12(13,14)15/h4H,2-3,5H2,1H3,(H,16,22)(H,17,19,21)
• InChIKey: CHANYGCKDHUPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• 别名: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.703116
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.372585
• LogD (pH = 7.4): 1.3536009
• Log P: 1.3728337
• 摩尔折射率: 80.9289 cm^3
• 极化性: 28.852825 Å^3
• 极化表面积: 109.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.36
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 7