1,7-二甲基-3-异丁基黄嘌呤 | 7464-84-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 中文名称: 1,7-二甲基-3-异丁基黄嘌呤
• 英文名称: 3-isobutyl-Paraxanthine
• 英文别名: 1,7-dimethyl-3-isobutylxanthine；3-isobutyl-1,7-dimethyl-3,7-dihydro-purine-2,6-dione；3-Isobutyl-1,7-dimethyl-3,7-dihydro-purin-2,6-dion；1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione
• CAS: 7464-84-8
• 化学式: C₁₁H₁₆N₄O₂
• 分子量: 236.274
• InChiKey: GJZLMIMXCYMPSI-UHFFFAOYSA-N

物化性质

• 沸点：
  427.0±37.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  58.4
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933990090

反应信息

• 作为产物：
  描述：

  3-异丁基-1-甲基黄嘌呤 、 碘甲烷 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以78%的产率得到1,7-二甲基-3-异丁基黄嘌呤
  参考文献：
  名称：

  Analogs of caffeine and theophylline: effect of structural alterations on affinity at adenosine receptors

  摘要：

  A variety of analogues of caffeine and theophylline in which the 1-,3-, and 7-methyl substituents have been replaced with n-propyl, allyl, propargyl, and isobutyl and, in a few cases, with chloroethyl, hydroxyethyl, or benzyl were assessed for potency and selectivity as antagonists at A1- and A2-adenosine receptors in brain tissue. Caffeine and theophylline are nonselective for these receptors. Nearly all of the 22 analogues of caffeine are more potent than caffeine itself at adenosine receptors. Replacement of the 1-methyl moiety with n-propyl, allyl, or propargyl substituent has little effect on potency at the A1 receptor while enhancing potency about 7- to 10-fold at the A2 receptor. 3,7-Di-methyl-1-propylxanthine is only slightly (1.4-fold) more potent than caffeine at the A1 receptor while being 10-fold more potent at the A2 receptor. 1,3-Di-n-propyl-7-methylxanthine is also selective for the A2 receptor, being 8-fold more potent than caffeine at the A1 receptor and 40-fold more potent at the A2 receptor. A number of other caffeine analogues including 3,7-dimethyl-1-n-propylxanthine, 7-allyl-1,3-dimethylxanthine, and 1,3-dimethyl-7-propargylxanthine are also somewhat selective for the A2 receptor. The most potent caffeine analogue was 1,3-di-n-propyl-7-propargylxanthine, which was about 100-fold more potent than caffeine at both A1 and A2 receptors. The 10 theophylline analogues were relatively nonselective except for the 1-ethyl analogue and the 1,3-diallyl analogue, which were selective for the A2 receptor, and the 1,3-di-n-propyl, 1,3-diisobutyl, and 1,3-dibenzyl analogues, which were somewhat selective for the A1 receptor. 1,3-Di-n-propylxanthine was 20-fold more potent than theophylline at the A1 receptor and 5-fold more potent at the A2 receptor.

  DOI：

  10.1021/jm00157a035

文献信息

• Anti-VPAC1 antibodies and their uses
  申请人：ThromboGenics N.V.

  公开号：EP2009026A1

  公开（公告）日：2008-12-31

  Monoclonal antibodies, in particular monoclonal antibodies to the VPAC1 receptor protein, compositions containing them and nucleic acid sequences encoding them. Host cells expressing said monoclonal antibodies, recombinant (expression) vectors and methods for producing said antibodies. Prevention or treatment of thrombocytopenia with antibodies to the VPAC1 receptor.

  单克隆抗体，特别是针对 VPAC1 受体蛋白的单克隆抗体、含有这些抗体的组合物以及编码这些抗体的核酸序列。表达上述单克隆抗体的宿主细胞、重组（表达）载体和生产上述抗体的方法。用VPAC1受体抗体预防或治疗血小板减少症。
• JPH02233615A
  申请人：——

  公开号：JPH02233615A

  公开（公告）日：1990-09-17
• COMPOSITION FOR INHIBITING THE ACTIVITY OF INOSITOL 1,4,5-TRIPHOSPHATE RECEPTOR SUBTYPE III
  申请人：Lee Justin Changjoon

  公开号：US20110039869A1

  公开（公告）日：2011-02-17

  An agent for inhibiting the activity of inositol-1,4,5-triphospate receptor subtype 3 (IP3R3), containing caffeine and/or its analogs, and/or their pharmaceutically acceptable salts, as an active ingredient, is provided. A composition for preventing and/or treating a disease associated with Ca2+ release through IP3R3, containing the IP3R3 inhibiting agent, is also provided.
• COMPOSITION FOR PREVENTING OR TREATING BRAIN CANCERS
  申请人：Lee Justin Changjoon

  公开号：US20110059994A1

  公开（公告）日：2011-03-10

  A composition for preventing and/or treating brain tumor, containing caffeine and/or its analog, and/or their pharmaceutically acceptable salt, as an active ingredient, is provided. The composition for preventing or treating brain tumor has an activity to inhibit invasion, migration, and proliferation of brain tumor cells, and thereby very effective for the prevention and treatment of brain tumor.
• METHOD FOR TREATMENT OF BRAIN CANCERS
  申请人：INSTITUTE OF SCIENCE AND TECHNOLOGY KOREA

  公开号：US20130150384A1

  公开（公告）日：2013-06-13

  A method for preventing and/or treating brain tumor, including administering caffeine and/or its analog, and/or their pharmaceutically acceptable salt, as an active ingredient, to a patient in need thereof, is provided. The method for preventing or treating brain tumor has an activity to inhibit invasion, migration, and proliferation of brain tumor cells, and thereby very effective for the prevention and treatment of brain tumor.