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

• ChemBase编号: 183702
• 分子式: C8H10N4O2
• 平均质量: 194.1906
• 单一同位素质量: 194.08037558
• SMILES: c12c(n(cn1)C)C(=O)NCC(=O)N2C
• Canonical SMILES: CN1C(=O)CNC(=O)c2c1ncn2C
• InChI: InChI=1S/C8H10N4O2/c1-11-4-10-7-6(11)8(14)9-3-5(13)12(7)2/h4H,3H2,1-2H3,(H,9,14)
• InChIKey: UFQDANCKMBZYRC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239612
• PubChem CID: 606618

理论计算性质

• Acid pKa: 14.147117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5297221
• LogD (pH = 7.4): -1.5296685
• Log P: -1.5296676
• 摩尔折射率: 49.4954 cm^3
• 极化性: 17.869688 Å^3
• 极化表面积: 67.23 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