3-(dimethylamino)-4-(1H-pyrrol-1-ylamino)-2,5-cyclohexadien-1-one | 79381-21-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 3-(dimethylamino)-4-(1H-pyrrol-1-ylamino)-2,5-cyclohexadien-1-one
• 英文别名: 3-(Dimethylamino)-4-pyrrol-1-yliminocyclohexa-2,5-dien-1-one
• CAS: 79381-21-8
• 化学式: C₁₂H₁₃N₃O
• 分子量: 215.255
• InChiKey: YPXRZFLFLPUSHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  37.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-(1,4-Benzochinon-1-ylimino)-pyrrol 在 盐酸 、 silver(l) oxide 作用下， 以 乙醚 、 乙醇 、 丙酮 为溶剂， 反应 1.0h， 生成 3-(dimethylamino)-4-(1H-pyrrol-1-ylamino)-2,5-cyclohexadien-1-one
  参考文献：
  名称：

  Synthesis and antibacterial activity of 1-(arylamino)-1H-pyrroles and 4-(1H-pyrrol-1-ylimino)-2,5-cyclohexadienes

  摘要：

  The syntheses of 1-(arylamino)-1H-pyrroles and 4-(1H-pyrrol-1-ylimino)-2-5-cyclohexadienes are described. Several of these compounds express in vitro antibacterial activity or can be metabolized to show in vitro antibacterial activity, and a few examples have shown efficacy against tuberculosis in mice. One compound, N,N'-(2,5-cyclohexadiene-1,4-diylidene)bis-1H-pyrrol-1-amine, is completely effective at 6.25 mg/kg against Mycobacterium tuberculosis H37Rv.

  DOI：

  10.1021/jm00143a011

文献信息

• Synthesis and antibacterial activity of 1-(arylamino)-1H-pyrroles and 4-(1H-pyrrol-1-ylimino)-2,5-cyclohexadienes
  作者：Robert E. Johnson、Albert E. Soria、John R. O'Connor、Richard A. Dobson

  DOI：10.1021/jm00143a011

  日期：1981.11

  The syntheses of 1-(arylamino)-1H-pyrroles and 4-(1H-pyrrol-1-ylimino)-2-5-cyclohexadienes are described. Several of these compounds express in vitro antibacterial activity or can be metabolized to show in vitro antibacterial activity, and a few examples have shown efficacy against tuberculosis in mice. One compound, N,N'-(2,5-cyclohexadiene-1,4-diylidene)bis-1H-pyrrol-1-amine, is completely effective at 6.25 mg/kg against Mycobacterium tuberculosis H37Rv.