N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylethanimidamide | 1179316-52-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylethanimidamide
• CAS: 1179316-52-9
• 化学式: C₁₃H₁₇N₃S
• 分子量: 247.364
• InChiKey: YCQTVJQAYHDAMM-UHFFFAOYSA-N

物化性质

• 熔点：
  79-80 °C
• 沸点：
  430.6±55.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  17.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  39.39
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylethanimidamide 在 sodium amide 作用下， 以 甲苯 为溶剂， 反应 8.0h， 以11%的产率得到N2,N2-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-2,4-diamine
  参考文献：
  名称：

  Synthesis and cytotoxic activity of 5,6-heteroaromatically annulated pyridine-2,4-diamines

  摘要：

  A series of 5,6-heteroaromatically annulated pyridine-2,4-diamines have been synthesized and their in vitro cytotoxic activities evaluated against six human cancer cell lines. Benzo[g] annulated pyrido[2,3-b]indolediamines 7a-b and 8 showed relatively high cytotoxic activity as well as most of the diamines with pyrrolo[2,3-b] pyridine 17, thieno[2,3-b] pyridine and furo[2,3-b] pyridine 26-28, 1,8-naphthyridine 32 and 34 and benzo[h] quinoline 37 skeletons. Surprisingly, pyrido[2,3-b] indolediamines 13 and 14 without benzo[g] annulation were inactive. None of the new compounds were as potent as ellipticine, the reference compound. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.05.016
• 作为产物：
  描述：

  2-氨基-3-腈基-4,5,6,7--四氢苯并[B]噻吩 、 1,1-二甲氧基-N,N-二甲基乙胺 以 甲醇 为溶剂， 反应 5.0h， 以74%的产率得到N'-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N,N-dimethylethanimidamide
  参考文献：
  名称：

  Synthesis and cytotoxic activity of 5,6-heteroaromatically annulated pyridine-2,4-diamines

  摘要：

  A series of 5,6-heteroaromatically annulated pyridine-2,4-diamines have been synthesized and their in vitro cytotoxic activities evaluated against six human cancer cell lines. Benzo[g] annulated pyrido[2,3-b]indolediamines 7a-b and 8 showed relatively high cytotoxic activity as well as most of the diamines with pyrrolo[2,3-b] pyridine 17, thieno[2,3-b] pyridine and furo[2,3-b] pyridine 26-28, 1,8-naphthyridine 32 and 34 and benzo[h] quinoline 37 skeletons. Surprisingly, pyrido[2,3-b] indolediamines 13 and 14 without benzo[g] annulation were inactive. None of the new compounds were as potent as ellipticine, the reference compound. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.05.016