5-ethyl-5-(4-methylphenyl)-1,3-diazinane-4,6-dione

• ChemBase编号: 104350
• 分子式: C13H16N2O2
• 平均质量: 232.27834
• 单一同位素质量: 232.12117776
• SMILES: CCC1(C(=O)NCNC1=O)c1ccc(C)cc1
• Canonical SMILES: CCC1(C(=O)NCNC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H16N2O2/c1-3-13(10-6-4-9(2)5-7-10)11(16)14-8-15-12(13)17/h4-7H,3,8H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: QEZWGNXBAXQVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-(4-methylphenyl)-1,3-diazinane-4,6-dione
• IUPAC传统名: 5-ethyl-5-(4-methylphenyl)-1,3-diazinane-4,6-dione
• 别名: 5-Ethyl-5-(4-methylphenyl)-hexahydropyrimidine-4,6-dione; 4-METHYLPRIMIDONE

登记号

• CAS号: 59026-32-3
• EC号: 261-566-4
• PubChem SID: 162091527
• PubChem CID: 100785

理论计算性质

• Acid pKa: 11.594522
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.63172
• LogD (pH = 7.4): 1.6316956
• Log P: 1.6317202
• 摩尔折射率: 64.0788 cm^3
• 极化性: 24.829947 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C

详细说明

MP Biomedicals - 02155643

(5-Ethyl-5-(4-methylphenyl)- hexahydropyrimidine-4,6-dione) Crystalline