2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide

• ChemBase编号: 461293
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1c(nc(cc1C)C)OC)C)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CC1N(C)C(=O)N(C1=O)C)C
• InChI: InChI=1S/C16H22N4O4/c1-9-6-10(2)18-14(24-5)11(9)8-17-13(21)7-12-15(22)20(4)16(23)19(12)3/h6,12H,7-8H2,1-5H3,(H,17,21)
• InChIKey: SNETULYGPGBPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.1563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09733564
• LogD (pH = 7.4): -0.07114864
• Log P: -0.07080404
• 摩尔折射率: 86.9528 cm^3
• 极化性: 33.19682 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.29
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5