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

• ChemBase编号: 864671
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: C1(=O)NC(=O)CN1CC(=O)NC(c1ncccc1)C(C)C
• Canonical SMILES: O=C(NC(c1ccccn1)C(C)C)CN1CC(=O)NC1=O
• InChI: InChI=1S/C14H18N4O3/c1-9(2)13(10-5-3-4-6-15-10)16-11(19)7-18-8-12(20)17-14(18)21/h3-6,9,13H,7-8H2,1-2H3,(H,16,19)(H,17,20,21)
• InChIKey: MBKUDNUDNWTFFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617499
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30157703
• LogD (pH = 7.4): -0.29007202
• Log P: -0.2872956
• 摩尔折射率: 74.1693 cm^3
• 极化性: 28.963217 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.66
• LOG S: -0.76
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5