1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2,5-dione

• ChemBase编号: 483840
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)CCC1=O)CCNc1nc(nc(c1)C)CCC
• Canonical SMILES: CCCc1nc(NCCN2C(=O)CCC2=O)cc(n1)C
• InChI: InChI=1S/C14H20N4O2/c1-3-4-11-16-10(2)9-12(17-11)15-7-8-18-13(19)5-6-14(18)20/h9H,3-8H2,1-2H3,(H,15,16,17)
• InChIKey: JYWHQOXKRQZTMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2,5-dione
• 别名: 1-{2-[(6-methyl-2-propylpyrimidin-4-yl)amino]ethyl}pyrrolidine-2,5-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3063818
• LogD (pH = 7.4): 0.96092814
• Log P: 1.0821189
• 摩尔折射率: 76.8825 cm^3
• 极化性: 28.521715 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.76
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6