8-(4-methylphenyl)-2H,3H,4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione

• ChemBase编号: 115568
• 分子式: C12H12N4O2
• 平均质量: 244.24928
• 单一同位素质量: 244.09602564
• SMILES: n12c(n[nH]c(=O)c1=O)N(CC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCn2c1n[nH]c(=O)c2=O
• InChI: InChI=1S/C12H12N4O2/c1-8-2-4-9(5-3-8)15-6-7-16-11(18)10(17)13-14-12(15)16/h2-5H,6-7H2,1H3,(H,13,17)
• InChIKey: FLHCWVXDKYDBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methylphenyl)-2H,3H,4H,6H,7H,8H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione
• IUPAC传统名: 8-(4-methylphenyl)-2H,6H,7H-imidazolidino[2,1-c][1,2,4]triazine-3,4-dione
• 别名: 8-(4-methylphenyl)-2,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

登记号

• MDL号: MFCD11986651
• PubChem SID: 162101449
• PubChem CID: 11436484

理论计算性质

• Acid pKa: 6.4155235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1648625
• LogD (pH = 7.4): 0.503665
• Log P: 1.2086762
• 摩尔折射率: 65.4415 cm^3
• 极化性: 24.170362 Å^3
• 极化表面积: 65.01 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

• 分配系数: 0.96153

产品相关信息

• 纯度: 95+%