2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 654950
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCCc1ccncc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCCc1ccncc1
• InChI: InChI=1S/C13H16N4O3/c18-11(9-17-12(19)8-16-13(17)20)15-5-1-2-10-3-6-14-7-4-10/h3-4,6-7H,1-2,5,8-9H2,(H,15,18)(H,16,20)
• InChIKey: VCQCJBIEDDEJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(3-pyridin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.92474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2084975
• LogD (pH = 7.4): -1.0935533
• Log P: -1.0917971
• 摩尔折射率: 70.558 cm^3
• 极化性: 27.136063 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: -1.28
• LOG S: -0.13
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6