6,6'-dimethylsulfanyl-4oxo-4,5-dihydro-1-oxa-[4,3](1,4)(1',5')-1H-pyrazolo[3,4-d]pyrimidinophane | 1196877-90-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并嘧啶类
• 英文名称: 6,6'-dimethylsulfanyl-4oxo-4,5-dihydro-1-oxa-[4,3](1,4)(1',5')-1H-pyrazolo[3,4-d]pyrimidinophane
• 英文别名: 14,22-Bis(methylsulfanyl)-17-oxa-3,4,8,9,13,15,21,23-octazapentacyclo[19.3.1.04,24.08,12.011,16]pentacosa-1(24),2,9,11,13,15,22-heptaen-25-one；14,22-bis(methylsulfanyl)-17-oxa-3,4,8,9,13,15,21,23-octazapentacyclo[19.3.1.04,24.08,12.011,16]pentacosa-1(24),2,9,11,13,15,22-heptaen-25-one
• CAS: 1196877-90-3
• 化学式: C₁₈H₂₀N₈O₂S₂
• 分子量: 444.541
• InChiKey: JIPRICFLGBKNJM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  30
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  154
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1,3-二溴丙烷 、 1,3-bis(6-methylthio-4(5H)-oxo-1H-pyrazolo<3,4-d>pyrimidin-1-yl)propane 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 15.5h， 以9.5%的产率得到6,6'-bismethylsulfanyl-1,5-dioxa[5,3](1,4)(1',4')-1H-pyrazolo[3,4-d]pyrimidinophane
  参考文献：
  名称：

  Pyrazolo[3,4-d]pyrimidinophanes: Convenient Synthesis of a New Class of Cyclophane and X-ray Structure of the First Representative

  摘要：

  A convenient synthesis of a new class of novel pyrazolo[3,4-d]pyrimidinophanes (four products, 41%), a new class of cyclophane, and X-ray structure of the first dissymmetrical [3,4]pyrazolo[3,4-d]pyrimidinophane (22%) are reported for the first time. The conformation of major syn product 6b is stabilized by weak pi-pi and O center dot center dot center dot Ar interactions.

  DOI：

  10.1021/ol902264t

文献信息

• Pyrazolo[3,4-<i>d</i>]pyrimidinophanes: Convenient Synthesis of a New Class of Cyclophane and X-ray Structure of the First Representative
  作者：Kamlakar Avasthi、Amantullah Ansari、Ashish K. Tewari、Ruchir Kant、Prakas R. Maulik

  DOI：10.1021/ol902264t

  日期：2009.11.19

  A convenient synthesis of a new class of novel pyrazolo[3,4-d]pyrimidinophanes (four products, 41%), a new class of cyclophane, and X-ray structure of the first dissymmetrical [3,4]pyrazolo[3,4-d]pyrimidinophane (22%) are reported for the first time. The conformation of major syn product 6b is stabilized by weak pi-pi and O center dot center dot center dot Ar interactions.