| 1431434-31-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 1431434-31-9
• 化学式: C₂₁H₂₁BrN₄O₂
• 分子量: 441.327
• InChiKey: MDTKSUXVBVBYBL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  28.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  72.95
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 1-甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吡唑 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 水 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 以80%的产率得到4-[6-(Methylamino)-3-pyridyl]-8-(1-methylpyrazol-4-yl)-1-pentyl-benzofuro[3,2-d]pyrimidin-2-one
  参考文献：
  名称：

  Nucleotide competing reverse transcriptase inhibitors: Discovery of a series of non-basic benzofurano[3,2-d]pyrimidin-2-one derived inhibitors

  摘要：

  A HTS screen led to the identification of a benzofurano[3,2-d]pyrimidin-2-one core structure which upon further optimization resulted in 1 as a potent HIV-1 nucleotide competing reverse transcriptase inhibitor (NcRTI). Investigation of the SAR at N-1 allowed significant improvements in potency and when combined with the incorporation of heterocycles at C-8 resulted in potent analogues not requiring a basic amine to achieve antiviral activity. Additional modifications at N-1 resulted in 33 which demonstrated excellent antiviral potency and improved physicochemical properties. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.02.021
• 作为产物：
  描述：

  Ethyl 5-bromo-3-[ethoxycarbonyl(pentyl)amino]-1-benzofuran-2-carboxylate 在 正丁基锂 作用下， 以 四氢呋喃 、 二甲基亚砜 为溶剂， 生成
  参考文献：
  名称：

  Nucleotide competing reverse transcriptase inhibitors: Discovery of a series of non-basic benzofurano[3,2-d]pyrimidin-2-one derived inhibitors

  摘要：

  A HTS screen led to the identification of a benzofurano[3,2-d]pyrimidin-2-one core structure which upon further optimization resulted in 1 as a potent HIV-1 nucleotide competing reverse transcriptase inhibitor (NcRTI). Investigation of the SAR at N-1 allowed significant improvements in potency and when combined with the incorporation of heterocycles at C-8 resulted in potent analogues not requiring a basic amine to achieve antiviral activity. Additional modifications at N-1 resulted in 33 which demonstrated excellent antiviral potency and improved physicochemical properties. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.02.021