N-[(4,6-dimethylpyridin-2-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide

• ChemBase编号: 858835
• 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(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N(Cc1cc(C)cc(n1)C)C
• InChI: InChI=1S/C15H20N4O3/c1-9-6-10(2)16-11(7-9)8-19(3)13(20)5-4-12-14(21)18-15(22)17-12/h6-7,12H,4-5,8H2,1-3H3,(H2,17,18,21,22)
• InChIKey: FRMIXMNOXMOKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)-N-methylpropanamide
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-3-(2,5-dioxo-4-imidazolidinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.63461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7183376
• LogD (pH = 7.4): -0.37065703
• Log P: -0.36113328
• 摩尔折射率: 79.5122 cm^3
• 极化性: 30.645561 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: -0.9
• LOG S: -0.66
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5