1,4,7-trimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione

• ChemBase编号: 180713
• 分子式: C9H12N4O2
• 平均质量: 208.21718
• 单一同位素质量: 208.09602564
• SMILES: c12c(C(=O)N(CC(=O)N1C)C)n(cn2)C
• Canonical SMILES: CN1CC(=O)N(c2c(C1=O)n(C)cn2)C
• InChI: InChI=1S/C9H12N4O2/c1-11-4-6(14)13(3)8-7(9(11)15)12(2)5-10-8/h5H,4H2,1-3H3
• InChIKey: JBCCCARXTWCXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,7-trimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-e][1,4]diazepine-5,8-dione
• IUPAC传统名: 1,4,7-trimethyl-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

登记号

• PubChem SID: 164236623
• PubChem CID: 610377

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3060441
• LogD (pH = 7.4): -1.3059922
• Log P: -1.3059916
• 摩尔折射率: 54.3921 cm^3
• 极化性: 19.688162 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds