3-(2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 844998
• 分子式: C15H17F3N6O3
• 平均质量: 386.3290896
• 单一同位素质量: 386.13142309
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(c2nc(C(F)(F)F)cc(n2)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H17F3N6O3/c1-9-6-10(15(16,17)18)21-13(20-9)23-4-2-22(3-5-23)12(26)8-24-11(25)7-19-14(24)27/h6H,2-5,7-8H2,1H3,(H,19,27)
• InChIKey: JTFQXWUNMINKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-(2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.710517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22201048
• LogD (pH = 7.4): -0.21961899
• Log P: -0.21956715
• 摩尔折射率: 86.9951 cm^3
• 极化性: 31.70724 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.38
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4