2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 521336
• 分子式: C13H14F3N5O3
• 平均质量: 345.2771696
• 单一同位素质量: 345.10487399
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O3/c1-7-4-8(13(14,15)16)20-9(19-7)2-3-17-10(22)6-21-11(23)5-18-12(21)24/h4H,2-3,5-6H2,1H3,(H,17,22)(H,18,24)
• InChIKey: WWCKPVKRCYVYEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.362789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16249149
• LogD (pH = 7.4): -0.16251999
• Log P: -0.1624729
• 摩尔折射率: 74.4265 cm^3
• 极化性: 27.629034 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -0.94
• LOG S: -2.23
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6