2-(1-{[(2-氯苯基)羰基]氨基}-4,6-二羰基-3-苯基-2-硫代六氢嘧啶-5-基)丙酸 | 153260-30-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(1-{[(2-氯苯基)羰基]氨基}-4,6-二羰基-3-苯基-2-硫代六氢嘧啶-5-基)丙酸
• 英文名称: N-<3-phenyl-2-thioxo-2,5-dihydro-3-(2-chlorophenylcarboxamido)-4,6-pyrimidinedionyl>propionic acid
• 英文别名: 5-Pyrimidineacetic acid, hexahydro-1-((2-chlorobenzoyl)amino)-4,6-dioxo-alpha-methyl-3-phenyl-2-thioxo-；2-[1-[(2-chlorobenzoyl)amino]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-5-yl]propanoic acid
• CAS: 153260-30-1
• 化学式: C₂₀H₁₆ClN₃O₅S
• 分子量: 445.883
• InChiKey: DDJWJRKDYLMWOD-UHFFFAOYSA-N

物化性质

• 密度：
  1.56±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-氨基苯酚 、 2-(1-{[(2-氯苯基)羰基]氨基}-4,6-二羰基-3-苯基-2-硫代六氢嘧啶-5-基)丙酸 在 PPA 作用下， 以51%的产率得到N-[5-[1-(1,3-benzoxazol-2-yl)ethyl]-4,6-dioxo-3-phenyl-2-sulfanylidene-1,3-diazinan-1-yl]-2-chlorobenzamide
  参考文献：
  名称：

  Novel thioxopyrimidinedione derivatives: anti-inflammatory and analgesic agents

  摘要：

  Some novel thioxopyrimidinedione derivatives have been synthesised and their anti-inflammatory activity in albino rats evaluated. Two compounds (3, 5a) showing potent activity were further studied at graded doses for their ED50 values. The LD50 values of the 2 compounds were determined and they were shown to be devoid of ulcerogenic activity.

  DOI：

  10.1016/0223-5234(93)90096-w
• 作为产物：
  描述：

  1-(o-chlorobenzoyl)-4-phenyl-3-thiosemicarbazide 在 三乙胺 、 乙酰氯 作用下， 以 苯 为溶剂， 反应 12.0h， 生成 2-(1-{[(2-氯苯基)羰基]氨基}-4,6-二羰基-3-苯基-2-硫代六氢嘧啶-5-基)丙酸
  参考文献：
  名称：

  Novel thioxopyrimidinedione derivatives: anti-inflammatory and analgesic agents

  摘要：

  Some novel thioxopyrimidinedione derivatives have been synthesised and their anti-inflammatory activity in albino rats evaluated. Two compounds (3, 5a) showing potent activity were further studied at graded doses for their ED50 values. The LD50 values of the 2 compounds were determined and they were shown to be devoid of ulcerogenic activity.

  DOI：

  10.1016/0223-5234(93)90096-w

文献信息

• Novel thioxopyrimidinedione derivatives: anti-inflammatory and analgesic agents
  作者：M Bhalla、PK Naithani、VK Srivastava、TN Bhalla、K Shanker

  DOI：10.1016/0223-5234(93)90096-w

  日期：1993.1

  Some novel thioxopyrimidinedione derivatives have been synthesised and their anti-inflammatory activity in albino rats evaluated. Two compounds (3, 5a) showing potent activity were further studied at graded doses for their ED50 values. The LD50 values of the 2 compounds were determined and they were shown to be devoid of ulcerogenic activity.