6-([4-(1,2,3,4-tetrahydroisoquinolin-2-yl)]carbonylmethoxyphenyl)-5-methyl-1,3-dipropyl-1,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2,4-dione | 1234708-10-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 6-([4-(1,2,3,4-tetrahydroisoquinolin-2-yl)]carbonylmethoxyphenyl)-5-methyl-1,3-dipropyl-1,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2,4-dione
• 英文别名: 6-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-5-methyl-1,3-dipropylpyrrolo[3,2-d]pyrimidine-2,4-dione
• CAS: 1234708-10-1
• 化学式: C₃₀H₃₄N₄O₄
• 分子量: 514.624
• InChiKey: GBKLHMOLHDLNFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  38
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  75.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione 、 碘甲烷 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以63%的产率得到6-([4-(1,2,3,4-tetrahydroisoquinolin-2-yl)]carbonylmethoxyphenyl)-5-methyl-1,3-dipropyl-1,5-dihydro-3H-pyrrolo[3,2-d]pyrimidine-2,4-dione
  参考文献：
  名称：

  Synthesis and pharmacological evaluation of novel substituted 9-deazaxanthines as A2B receptor antagonists

  摘要：

  A new series of 9-deazaxanthine derivatives with various substituents at the heterocyclic system were synthesized and evaluated for their binding affinities for the four human recombinant adenosine receptors, A(1)-A(3) subtypes. A number of the 9-deazaxanthines derivatives 3a-m showed moderate-to-high affinity for hA(2B) receptors, with compound 3f showing a 32-fold selectivity for A(2B) over A(1) and a 2750-fold selectivity for A(2B) over A(2A). (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.03.011

文献信息

• Synthesis and pharmacological evaluation of novel substituted 9-deazaxanthines as A2B receptor antagonists
  作者：María Isabel Nieto、María Carmen Balo、José Brea、Olga Caamaño、Franco Fernández、Xerardo García-Mera、Carmen López、María Isabel Loza、José Enrique Rodríguez-Borges、Bernat Vidal

  DOI：10.1016/j.ejmech.2010.03.011

  日期：2010.7

  A new series of 9-deazaxanthine derivatives with various substituents at the heterocyclic system were synthesized and evaluated for their binding affinities for the four human recombinant adenosine receptors, A(1)-A(3) subtypes. A number of the 9-deazaxanthines derivatives 3a-m showed moderate-to-high affinity for hA(2B) receptors, with compound 3f showing a 32-fold selectivity for A(2B) over A(1) and a 2750-fold selectivity for A(2B) over A(2A). (C) 2010 Elsevier Masson SAS. All rights reserved.