3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpropanamide

• ChemBase编号: 858127
• 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)CCC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CCC1NC(=O)NC1=O)C
• InChI: InChI=1S/C15H20N4O3/c1-3-10-4-5-11(16-8-10)9-19(2)13(20)7-6-12-14(21)18-15(22)17-12/h4-5,8,12H,3,6-7,9H2,1-2H3,(H2,17,18,21,22)
• InChIKey: FNILMYVWRUVAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpropanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.636133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09683321
• LogD (pH = 7.4): -0.05107374
• Log P: -0.047934778
• 摩尔折射率: 79.5217 cm^3
• 极化性: 30.71958 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: -0.83
• LOG S: -0.72
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6