5-phenyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

• ChemBase编号: 128912
• 分子式: C13H12N2O3
• 平均质量: 244.24598
• 单一同位素质量: 244.08479225
• SMILES: O=C1NC(=O)NC(=O)C1(c1ccccc1)CC=C
• Canonical SMILES: C=CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)
• InChIKey: WOIGZSBYKGQJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
• IUPAC传统名: phenallymal
• 别名: Phenallymal; 5-Phenyl-5-allylbarbituric acid; Alphenal; 5-Phenyl-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Allyl-5-phenylbarbituric Acid; Allofenyl; Allophenylum; Alphasem; Alpheba; Alphenate; Dorlotin; Fenallymal; Luxomnin; Phenallymal; Phenallymalum; Prophenal

登记号

• CAS号: 115-43-5
• PubChem SID: 162223214
• PubChem CID: 8274
• Chemspider ID: 7975
• 美国药典/FDA物质标识码: 7T7L08Q9JI
• 维基百科标题: Phenallymal; Alphenal

理论计算性质

• Acid pKa: 8.133427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5459135
• LogD (pH = 7.4): 1.4741971
• Log P: 1.5469108
• 摩尔折射率: 64.3914 cm^3
• 极化性: 24.760622 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 给药途径: Oral
• 法定药品分级: Rx-only, Schedule III (US)

详细说明

Toronto Research Chemicals - A575540

Barbituric Acid (B118650) derivative with anti-convulsive properties. Controlled Substance.

参考文献

• Carissime, M. et al.: Farmac. Edi. Sci., 17, 390 (1962)
• Harvey, D.J. et al.: Drug. Metab. Disp., 5, 527 (1962)