5-ethyl-1-(2H3)methyl-5-phenyl-1,3-diazinane-2,4,6-trione

• ChemBase编号: 172664
• 分子式: C13H14N2O3
• 平均质量: 246.26186
• 单一同位素质量: 246.10044232
• SMILES: C1(=O)C(C(=O)NC(=O)N1C)(c1ccccc1)CC
• Canonical SMILES: CCC1(C(=O)NC(=O)N(C1=O)C)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
• InChIKey: ALARQZQTBTVLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1-(^2H₃)methyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC传统名: 5-ethyl-1-(^2H₃)methyl-5-phenyl-1,3-diazinane-2,4,6-trione
• 别名: 5-Ethyl-1-(methyl-d3)-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-1-(methyl-d3)-5-phenylbarbituric Acid; 5-Phenyl-5-ethyl-3-(methyl-d3)barbituric Acid; Mebaral-d3; N-Methylphenobarbital-d3; Phemiton-d3; Prominal-d3; Mephobarbital-d3

登记号

• PubChem SID: 164228574
• PubChem CID: 46782123

理论计算性质

• Acid pKa: 8.399005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6294647
• LogD (pH = 7.4): 1.5890191
• Log P: 1.6300062
• 摩尔折射率: 64.643 cm^3
• 极化性: 25.007318 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO Water
• 外观: White Solid
• 熔点: 178-1800C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M225022

Controlled substance (depressant). Anticonvulsant; sedative; hypnotic.

参考文献

• Price, W.C., et al.: J. Pharm. Pharmacol., 6, 522 (1954)
• Brochman-Hanssen, E., et al.: J. Pharm. Sci., 58, 370 (1954)
• Lackner, H., et al.: Arch. Toxikol., 26, 220 (1954)