2-(2,5-dioxoimidazolidin-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 776312
• 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)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)CNC1=O)Cc1ccncc1
• InChI: InChI=1S/C13H16N4O3/c1-2-16(8-10-3-5-14-6-4-10)12(19)9-17-11(18)7-15-13(17)20/h3-6H,2,7-9H2,1H3,(H,15,20)
• InChIKey: WCADRPYJSNVNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.921553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3541468
• LogD (pH = 7.4): -1.2461755
• Log P: -1.244543
• 摩尔折射率: 70.8473 cm^3
• 极化性: 27.133976 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.2
• LOG S: -0.2
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5