2-methyl-4-methylthio-2,6,7,9-tetrahydro-8H-pyrazolo[5,4,3-de]pyrimido[5,4-f][1,4]thiazepin-8-one | 1375454-77-5

• 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: 2-methyl-4-methylthio-2,6,7,9-tetrahydro-8H-pyrazolo[5,4,3-de]pyrimido[5,4-f][1,4]thiazepin-8-one
• 英文别名: 3-Methyl-6-methylsulfanyl-9-thia-2,3,5,7,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one；3-methyl-6-methylsulfanyl-9-thia-2,3,5,7,12-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one
• CAS: 1375454-77-5
• 化学式: C₉H₉N₅OS₂
• 分子量: 267.335
• InChiKey: SDJSFJDILMSEDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  123
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4,6-二氯-5-氰基-2-甲硫基嘧啶 在 potassium carbonate 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.5h， 生成 2-methyl-4-methylthio-2,6,7,9-tetrahydro-8H-pyrazolo[5,4,3-de]pyrimido[5,4-f][1,4]thiazepin-8-one
  参考文献：
  名称：

  Synthesis of novel pyrazolo[3,4-d]pyrimidines peri-fused with 1,4-diazepine, 1,4-thiazepine, and 1,2,4-triazepine rings

  摘要：

  AbstractA simple and efficient synthesis of novel ortho‐ and peri‐annulated heterocyclic systems—2,6,7,9‐tetrahydro‐8H‐pyrazolo[5,4,3‐de]pyrimido[4,5‐e][1,4]diazepine, 2,6,7,9‐tetrahydro‐8H‐pyrazolo[5,4,3‐de]pyrimido [5,4‐f][1,4]thiazepine, and 6,9‐dihydro‐2H‐pyrazolo[3,4,5‐ef]pyrimido[5,4‐f][1,2,4]triazepine is described. J. Heterocyclic Chem.,, (2012).

  DOI：

  10.1002/jhet.724

文献信息

• Synthesis of novel pyrazolo[3,4-d]pyrimidines peri-fused with 1,4-diazepine, 1,4-thiazepine, and 1,2,4-triazepine rings
  作者：Viktoras Masevicius、Robertas Juskenas、Sigitas Tumkevicius

  DOI：10.1002/jhet.724

  日期：2012.3

  AbstractA simple and efficient synthesis of novel ortho‐ and peri‐annulated heterocyclic systems—2,6,7,9‐tetrahydro‐8H‐pyrazolo[5,4,3‐de]pyrimido[4,5‐e][1,4]diazepine, 2,6,7,9‐tetrahydro‐8H‐pyrazolo[5,4,3‐de]pyrimido [5,4‐f][1,4]thiazepine, and 6,9‐dihydro‐2H‐pyrazolo[3,4,5‐ef]pyrimido[5,4‐f][1,2,4]triazepine is described. J. Heterocyclic Chem.,, (2012).