1-ethyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperazine-2,3-dione

• ChemBase编号: 749272
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(=O)C(=O)N(CCN1Cc1nc(cc(n1)C)c1ccccc1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1nc(C)cc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-3-21-9-10-22(18(24)17(21)23)12-16-19-13(2)11-15(20-16)14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: HTSMACVPNKAGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperazine-2,3-dione
• 别名: 1-ethyl-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7280619
• LogD (pH = 7.4): 1.7281574
• Log P: 1.7281586
• 摩尔折射率: 90.5927 cm^3
• 极化性: 35.8264 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.1
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4