2-(aminomethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | 900475-18-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 2-(aminomethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
• 英文别名: 10-(Aminomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one；10-(aminomethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
• CAS: 900475-18-5
• 化学式: C₁₀H₁₁N₃OS
• 分子量: 221.283
• InChiKey: RFNGFSLYKOONPD-UHFFFAOYSA-N

物化性质

• 沸点：
  458.7±55.0 °C(predicted)
• 密度：
  1.75±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  95.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氨基-5,6-二氢-环戊烷并噻吩-3-羰酰胺 在 盐酸 、 sodium azide 、 三苯基膦 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-(aminomethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
  参考文献：
  名称：

  Rational design and synthesis of new PARP1 inhibitors

  摘要：

  A preliminary simulation of bioactive compounds followed by their synthesis have been carried out: a set of new fragment PARP1 inhibitors - 3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one derivatives - have been obtained. Molecular simulation has shown that binding is characterized by correlated hydrogen bonds with PARP1 and displacement of the highly-conservative water molecule by a polar group.

  DOI：

  10.1016/j.mencom.2012.01.005

文献信息

• Rational design and synthesis of new PARP1 inhibitors
  作者：Leonid V. Romashov、Alexey A. Zeifman、Alexandra L. Zakharenko、Fedor N. Novikov、Viktor S. Stroilov、Oleg V. Stroganov、Germes G. Chilov、Svetlana N. Khodyreva、Olga I. Lavrik、Ilya Yu. Titov、Igor V. Svitan’ko

  DOI：10.1016/j.mencom.2012.01.005

  日期：2012.1

  A preliminary simulation of bioactive compounds followed by their synthesis have been carried out: a set of new fragment PARP1 inhibitors - 3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one derivatives - have been obtained. Molecular simulation has shown that binding is characterized by correlated hydrogen bonds with PARP1 and displacement of the highly-conservative water molecule by a polar group.