3-amino-5-ethyl-5-methylimidazolidine-2,4-dione

• ChemBase编号: 232348
• 分子式: C6H11N3O2
• 平均质量: 157.17044
• 单一同位素质量: 157.08512661
• SMILES: N1(C(=O)NC(C1=O)(CC)C)N
• Canonical SMILES: CC1(CC)NC(=O)N(C1=O)N
• InChI: InChI=1S/C6H11N3O2/c1-3-6(2)4(10)9(7)5(11)8-6/h3,7H2,1-2H3,(H,8,11)
• InChIKey: PXVDMBBBYFDCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-5-ethyl-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-amino-5-ethyl-5-methylimidazolidine-2,4-dione
• 别名: 3-Amino-5-ethyl-5-methyl-imidazolidine-2,4-dione

登记号

• CAS号: 1005-88-5
• MDL号: MFCD04612076
• PubChem SID: 164288258
• PubChem CID: 3707392

理论计算性质

• Acid pKa: 11.332155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22287269
• LogD (pH = 7.4): -0.2226967
• Log P: -0.22264364
• 摩尔折射率: 39.2614 cm^3
• 极化性: 14.9826975 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 153 - 155°C
• 疏水性(logP): -0.506

产品相关信息

• 纯度: 95%