5-butyl-5-ethyl-1-hydroxy-1,3-diazinane-2,4,6-trione

• ChemBase编号: 163426
• 分子式: C10H16N2O4
• 平均质量: 228.24504
• 单一同位素质量: 228.111007
• SMILES: C1(C(=O)NC(=O)N(C1=O)O)(CCCC)CC
• Canonical SMILES: CCCCC1(CC)C(=O)NC(=O)N(C1=O)O
• InChI: InChI=1S/C10H16N2O4/c1-3-5-6-10(4-2)7(13)11-9(15)12(16)8(10)14/h16H,3-6H2,1-2H3,(H,11,13,15)
• InChIKey: XTYFQEJEVVILMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-5-ethyl-1-hydroxy-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-butyl-5-ethyl-1-hydroxy-1,3-diazinane-2,4,6-trione
• 别名: 5-Butyl-5-ethyl-1-hydroxy-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Butyl-5-ethyl-1-hydroxy Barbituric Acid

登记号

• CAS号: 860450-41-5
• PubChem SID: 162257561
• PubChem CID: 71314431

理论计算性质

• Acid pKa: 7.2606506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5956155
• LogD (pH = 7.4): 1.2296509
• Log P: 1.6030505
• 摩尔折射率: 55.2189 cm^3
• 极化性: 21.662151 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B691780

A related compound of Barbituric Acid (B118650).