2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 692458
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H21N5O3/c1-9-7-10(2)18-11(17-9)5-6-16-12(21)8-20-13(22)15(3,4)19-14(20)23/h7H,5-6,8H2,1-4H3,(H,16,21)(H,19,23)
• InChIKey: HPUULEYJTDOFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.002769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43450782
• LogD (pH = 7.4): -0.4338613
• Log P: -0.43374422
• 摩尔折射率: 82.6235 cm^3
• 极化性: 31.626997 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -0.42
• LOG S: -2.48
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5