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

• ChemBase编号: 748015
• 分子式: C13H14F3N5O3
• 平均质量: 345.2771696
• 单一同位素质量: 345.10487399
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O3/c1-6-4-8(13(14,15)16)20-9(18-6)2-3-17-10(22)5-7-11(23)21-12(24)19-7/h4,7H,2-3,5H2,1H3,(H,17,22)(H2,19,21,23,24)
• InChIKey: HEGQYKXCMJPAMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.606017
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.032619413
• LogD (pH = 7.4): -0.03523875
• Log P: -0.03256769
• 摩尔折射率: 73.9745 cm^3
• 极化性: 27.629034 Å^3
• 极化表面积: 113.08 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: 3
• Log P: -1.11
• LOG S: -2.08
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6