1,3-bis(4,6-diisopropylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane

• 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: 1,3-bis(4,6-diisopropylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane
• 英文别名: 1-[3-[4,6-Bis(propan-2-ylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-4,6-bis(propan-2-ylsulfanyl)pyrazolo[3,4-d]pyrimidine；1-[3-[4,6-bis(propan-2-ylsulfanyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-4,6-bis(propan-2-ylsulfanyl)pyrazolo[3,4-d]pyrimidine
• 化学式: C₂₅H₃₆N₈S₄
• 分子量: 576.878
• InChiKey: RGEAINFZEKHVCR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  188
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  1,3-二溴丙烷 、 4,6-diisopropylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1,3-bis(4,6-diisopropylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane
  参考文献：
  名称：

  A stacked pyrazolo[3,4-d]pyrimidine-based flexible molecule: the effect on stacking of a bulky isopropyl group in comparison with a methyl/ethyl group

  摘要：

  In the crystal structure of 1,3-bis(4,6-diisopropylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane, C25H36N8S4, the pairs of pyrazolo[3,4-d] pyrimidine rings in the molecule stack as a result of intramolecular pi-pi interactions between the heterocyclic rings. The crystal packing also exhibits an intermolecular C-H...pi interaction between one methyl group of an isopropyl group and a pyrazolo[3,4-d]pyrimidine ring.

  DOI：

  10.1107/s0108270103016676

文献信息

• A stacked pyrazolo[3,4-<i>d</i>]pyrimidine-based flexible molecule: the effect on stacking of a bulky isopropyl group in comparison with a methyl/ethyl group
  作者：Kamlakar Avasthi、Sheikh M. Farooq、Diwan S. Rawat、Ashoke Sharon、Prakas R. Maulik

  DOI：10.1107/s0108270103016676

  日期：2003.9.15

  In the crystal structure of 1,3-bis(4,6-diisopropylsulfanyl-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propane, C25H36N8S4, the pairs of pyrazolo[3,4-d] pyrimidine rings in the molecule stack as a result of intramolecular pi-pi interactions between the heterocyclic rings. The crystal packing also exhibits an intermolecular C-H...pi interaction between one methyl group of an isopropyl group and a pyrazolo[3,4-d]pyrimidine ring.