N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 666347
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H15N5O3/c1-7-3-8(2)16-9(15-7)4-13-10(18)6-17-11(19)5-14-12(17)20/h3H,4-6H2,1-2H3,(H,13,18)(H,14,20)
• InChIKey: HOURJEKISREBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.266988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4182659
• LogD (pH = 7.4): -1.4180243
• Log P: -1.4179623
• 摩尔折射率: 68.7169 cm^3
• 极化性: 26.152477 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -1.32
• LOG S: -1.41
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4