3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 355689
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H23N5O4/c1-11-9-12(2)19-15(18-11)21-7-5-20(6-8-21)13(23)10-22-14(24)17(3,4)26-16(22)25/h9H,5-8,10H2,1-4H3
• InChIKey: FTSOYLFZGJGJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.065659
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2673205
• LogD (pH = 7.4): 0.37719256
• Log P: 0.37879494
• 摩尔折射率: 93.2423 cm^3
• 极化性: 35.313595 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.28
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3