7-benzyl-2-cyclopropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 7-benzyl-2-cyclopropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
• 英文别名: 7-Benzyl-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one；7-benzyl-2-cyclopropyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• 化学式: C₁₇H₁₉N₃O
• 分子量: 281.357
• InChiKey: DEQFFFMDEDSRIY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-benzyl-2-cyclopropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one 在 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以97%的产率得到7-benzyl-4-chloro-2-cyclopropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
  参考文献：
  名称：

  Inhibitors of HIV-1 attachment: The discovery and structure–activity relationships of tetrahydroisoquinolines as replacements for the piperazine benzamide in the 3-glyoxylyl 6-azaindole pharmacophore

  摘要：

  6,6-Fused ring systems including tetrahydroisoquinolines and tetrahydropyrido[3,4-d]pyrimidines have been explored as possible replacements for the piperazine benzamide portion of the HIV-1 attachment inhibitor BMS-663068. In initial studies, the tetrahydroisoquinoline compounds demonstrate sub-nanomolar activity in a HIV-1 pseudotype viral infection assay used as the initial screen for inhibitory activity. Analysis of SARs and approaches to optimization for an improved drug-like profile are examined herein. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.11.009
• 作为产物：
  描述：

  N-苄基-3-氧代哌啶-4-羧酸乙酯盐酸盐 、 环丙甲脒盐酸盐 在 sodium methylate 作用下， 以 甲醇 为溶剂， 反应 20.0h， 以99%的产率得到7-benzyl-2-cyclopropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
  参考文献：
  名称：

  Inhibitors of HIV-1 attachment: The discovery and structure–activity relationships of tetrahydroisoquinolines as replacements for the piperazine benzamide in the 3-glyoxylyl 6-azaindole pharmacophore

  摘要：

  6,6-Fused ring systems including tetrahydroisoquinolines and tetrahydropyrido[3,4-d]pyrimidines have been explored as possible replacements for the piperazine benzamide portion of the HIV-1 attachment inhibitor BMS-663068. In initial studies, the tetrahydroisoquinoline compounds demonstrate sub-nanomolar activity in a HIV-1 pseudotype viral infection assay used as the initial screen for inhibitory activity. Analysis of SARs and approaches to optimization for an improved drug-like profile are examined herein. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.11.009