7-benzyl-1,3-diethyl-1,3,7-trihydropurine-2,6-dione | 454710-33-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 7-benzyl-1,3-diethyl-1,3,7-trihydropurine-2,6-dione
• 英文别名: 1,3-diethyl-7-benzyl-xanthine；7-Benzyl-1,3-diethylpurine-2,6-dione
• CAS: 454710-33-9
• 化学式: C₁₆H₁₈N₄O₂
• 分子量: 298.345
• InChiKey: ZDVKDYNIGDTRGX-UHFFFAOYSA-N

物化性质

• 沸点：
  504.7±42.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  58.4
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-benzyl-1,3-diethyl-1,3,7-trihydropurine-2,6-dione 在 palladium dihydroxide 作用下， 以 甲醇 为溶剂， 生成 1,3-二乙基-7H-嘌呤-2,6(1H,3H)-二酮
  参考文献：
  名称：

  Design and synthesis of xanthine analogues as potent and selective PDE5 inhibitors

  摘要：

  We have discovered potent and selective xanthine PDE5 inhibitors. Compound 25 (PDE5 IC50 = 0.6 nM, PDE6/PDE5 = 101) demonstrated similar functional efficacy and PK profile to Sildenafil (PDE5 IC50 = 3.5 nM, PDE6/PDE5 = 7). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00646-7
• 作为产物：
  描述：

  7-benzyl-1-ethyl-1H-purine-2,6(3H,7H)-dione 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 7-benzyl-1,3-diethyl-1,3,7-trihydropurine-2,6-dione
  参考文献：
  名称：

  Design and synthesis of xanthine analogues as potent and selective PDE5 inhibitors

  摘要：

  We have discovered potent and selective xanthine PDE5 inhibitors. Compound 25 (PDE5 IC50 = 0.6 nM, PDE6/PDE5 = 101) demonstrated similar functional efficacy and PK profile to Sildenafil (PDE5 IC50 = 3.5 nM, PDE6/PDE5 = 7). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00646-7

文献信息

• Xanthine derivatives, the preparation thereof and their use as pharmaceutical compositions
  申请人：——

  公开号：US20020198205A1

  公开（公告）日：2002-12-26

  The present invention relates to substituted xanthines of general formula 1 wherein R 1 to R 4 are defined as in claim 1, the tautomers and the stereoisomers thereof, mixtures thereof, the prodrugs and the salts thereof which have valuable pharmacological properties, particularly an inhibiting effect on the activity of the enzyme dipeptidylpeptidase-IV (DPP-IV).

  本发明涉及一般式1的取代黄嘌呤，其中R1至R4如权利要求1中定义，其互变异构体和立体异构体，其混合物，其前药和其盐，具有有价值的药理特性，特别是对酶二肽基肽酶-IV（DPP-IV）活性的抑制作用。
• [EN] XANTHINE DERIVATIVES AS A2B ADENOSINE RECEPTOR ANTAGONISTS<br/>[FR] DERIVES DE XANTHINE SERVANT D'ANTAGONISTES DU RECEPTEUR DE L'ADENOSINE A2B
  申请人：CV THERAPEUTICS INC

  公开号：WO2004106337A1

  公开（公告）日：2004-12-09

  Disclosed are compounds that are A2B adenosine receptor antagonists, useful for treating various disease states, including asthma and diarrhea.

  揭示了一种A2B腺苷受体拮抗剂化合物，可用于治疗包括哮喘和腹泻在内的各种疾病状态。
• A2B adenosine receptor antagonists
  申请人：Kalla Rao

  公开号：US20050101778A1

  公开（公告）日：2005-05-12

  Disclosed are novel A 2B adenosine receptor antagonists having the structure of Formula I or Formula II: The compounds are particularly useful for treating asthma, inflammatory gastrointestinal tract disorders, cardiovascular diseases, neurological disorders, and diseases related to undesirable angiogenesis.

  揭示了具有Formula I或Formula II结构的新型A2B腺苷受体拮抗剂：这些化合物特别适用于治疗哮喘、炎症性胃肠道疾病、心血管疾病、神经系统疾病以及与不良血管生成相关的疾病。
• A2B Adenosine receptor antagonists
  申请人：Kalla Rao

  公开号：US20050261316A1

  公开（公告）日：2005-11-24

  Disclosed are novel compounds that are A 2B adenosine receptor antagonists, useful for treating various disease states, including asthma and diarrhea.

  揭示了一种新颖的化合物，它们是A2B腺苷受体拮抗剂，可用于治疗包括哮喘和腹泻在内的各种疾病状态。
• Xanthine derivatives,production and use thereof as medicament
  申请人：——

  公开号：US20040077645A1

  公开（公告）日：2004-04-22

  The present invention relates to substituted xanthines of general formula 1 wherein R 1 to R 4 are defined as in claim 1, the tautomers and the stereoisomers thereof, mixtures thereof, the prodrugs and the salts thereof which have valuable pharmacological properties, particularly an inhibiting effect on the activity of the enzyme dipeptidylpeptidase-IV (DPP-IV).

  本发明涉及一般式1的取代黄嘌呤，其中R1至R4如权利要求1所定义，其互变异构体和立体异构体，混合物，前药和盐具有有价值的药理学性质，特别是对酶二肽基肽酶IV（DPP-IV）的抑制作用。