2-(2,5-dioxoimidazolidin-4-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 830009
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CC1NC(=O)NC1=O)Cc1ccccn1)C
• InChI: InChI=1S/C15H20N4O3/c1-10(2)8-19(9-11-5-3-4-6-16-11)13(20)7-12-14(21)18-15(22)17-12/h3-6,10,12H,7-9H2,1-2H3,(H2,17,18,21,22)
• InChIKey: FFVRMHCCBCITBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-isobutyl-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.629987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06800123
• LogD (pH = 7.4): -0.053031158
• Log P: -0.050282862
• 摩尔折射率: 78.8687 cm^3
• 极化性: 30.79394 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.28
• LOG S: -1.19
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6