1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 179803
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: c12c(c(=O)n(c(=O)n1C)C)n(cn2)CC(C)C
• Canonical SMILES: CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C
• InChI: InChI=1S/C11H16N4O2/c1-7(2)5-15-6-12-9-8(15)10(16)14(4)11(17)13(9)3/h6-7H,5H2,1-4H3
• InChIKey: WHUWQSQEVISUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• 别名: N -(2-Methylpropyl); Theophylline; 7-Isobutyltheophylline; Isbufylline

登记号

• CAS号: 90162-60-0
• PubChem SID: 164235713
• PubChem CID: 65681

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69865745
• LogD (pH = 7.4): 0.6986576
• Log P: 0.6986576
• 摩尔折射率: 63.5754 cm^3
• 极化性: 23.334845 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Adenosine receptor antagonist; Causes accumulation of cyclic-AMP; CNS-stimulant; Gastric-secretion stimulator; Phosphodiesterase inhibitor; Purine antagonist

产品相关信息

• 应用领域: Antiasthmatic; Bronchodilator

参考文献

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