4,5-dihydroxy-1,3-dimethylimidazolidin-2-one

• ChemBase编号: 120374
• 分子式: C5H10N2O3
• 平均质量: 146.1445
• 单一同位素质量: 146.06914219
• SMILES: C1(=O)N(C(C(N1C)O)O)C
• Canonical SMILES: OC1C(O)N(C(=O)N1C)C
• InChI: InChI=1S/C5H10N2O3/c1-6-3(8)4(9)7(2)5(6)10/h3-4,8-9H,1-2H3
• InChIKey: LGJMYGMNWHYGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dihydroxy-1,3-dimethylimidazolidin-2-one
• IUPAC传统名: 4,5-dihydroxy-1,3-dimethylimidazolidin-2-one
• 别名: 4,5-dihydroxy-1,3-dimethylimidazolidin-2-one

登记号

• PubChem SID: 162214727
• PubChem CID: 73539

理论计算性质

• Acid pKa: 11.804421
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3691026
• LogD (pH = 7.4): -1.3691195
• Log P: -1.3691025
• 摩尔折射率: 32.8202 cm^3
• 极化性: 12.964616 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true