3-Isobutyl-8-(2-isopropoxy-phenyl)-1-methyl-3,7-dihydro-purine-2,6-dione | 503809-61-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 3-Isobutyl-8-(2-isopropoxy-phenyl)-1-methyl-3,7-dihydro-purine-2,6-dione
• 英文别名: 1-methyl-3-(2-methylpropyl)-8-(2-propan-2-yloxyphenyl)-7H-purine-2,6-dione
• CAS: 503809-61-8
• 化学式: C₁₉H₂₄N₄O₃
• 分子量: 356.425
• InChiKey: LABTVQUPSPQYOL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  78.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-Isobutyl-8-(2-isopropoxy-phenyl)-1-methyl-3,7-dihydro-purine-2,6-dione 在 氯磺酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 21.5h， 生成 3-Isobutyl-8-[2-isopropoxy-5-(4-methyl-piperazine-1-sulfonyl)-phenyl]-1-methyl-3,7-dihydro-purine-2,6-dione
  参考文献：
  名称：

  8-Aryl xanthines potent inhibitors of phosphodiesterase 5

  摘要：

  In clinical studies, several inhibitors of phosphodiesterase 5 (PDE5) have demonstrated utility in the treatment of erectile dysfunction. We describe herein a series of 8-aryl xanthine derivatives which function as potent PDE5 inhibitors with, in many cases, high levels of selectivity versus other PDE isoforms. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00480-8
• 作为产物：
  描述：

  2-异丙氧基苯甲酸 、 4,5-二氨基-3-异丁基-1-甲基嘧啶-2,6-二酮 在 1-羟基苯并三唑 、 sodium hydroxide 作用下， 以 二氯甲烷 、 甲醇 为溶剂， 生成 3-Isobutyl-8-(2-isopropoxy-phenyl)-1-methyl-3,7-dihydro-purine-2,6-dione
  参考文献：
  名称：

  8-Aryl xanthines potent inhibitors of phosphodiesterase 5

  摘要：

  In clinical studies, several inhibitors of phosphodiesterase 5 (PDE5) have demonstrated utility in the treatment of erectile dysfunction. We describe herein a series of 8-aryl xanthine derivatives which function as potent PDE5 inhibitors with, in many cases, high levels of selectivity versus other PDE isoforms. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00480-8

文献信息

• 8-Aryl xanthines potent inhibitors of phosphodiesterase 5
  作者：Ruth Arnold、David Beer、Gurdip Bhalay、Urs Baettig、Stephen P Collingwood、Sarah Craig、Nicholas Devereux、Andrew Dunstan、Angela Glen、Sylvie Gomez、Sandra Haberthuer、Trevor Howe、Stephen Jelfs、Heinz Moser、Reto Naef、Paul Nicklin、David Sandham、Rowan Stringer、Katharine Turner、Simon Watson、Mauro Zurini

  DOI：10.1016/s0960-894x(02)00480-8

  日期：2002.9

  In clinical studies, several inhibitors of phosphodiesterase 5 (PDE5) have demonstrated utility in the treatment of erectile dysfunction. We describe herein a series of 8-aryl xanthine derivatives which function as potent PDE5 inhibitors with, in many cases, high levels of selectivity versus other PDE isoforms. (C) 2002 Elsevier Science Ltd. All rights reserved.