(2-Bromo-phenyl)-(3-tert-butyl-4-imino-4,6,7,8-tetrahydro-pyrrolo[1,2-a]thieno[2,3-d]pyrimidin-8-yl)-methanol | 841251-18-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2-Bromo-phenyl)-(3-tert-butyl-4-imino-4,6,7,8-tetrahydro-pyrrolo[1,2-a]thieno[2,3-d]pyrimidin-8-yl)-methanol
• CAS: 841251-18-1
• 化学式: C₂₀H₂₂BrN₃OS
• 分子量: 432.384
• InChiKey: SOFJIPGIAJEKRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  26.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  61.9
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (2-Bromo-phenyl)-(3-tert-butyl-4-imino-4,6,7,8-tetrahydro-pyrrolo[1,2-a]thieno[2,3-d]pyrimidin-8-yl)-methanol 在 三氯氧磷 作用下， 生成 (10E)-10-[(2-bromophenyl)methylidene]-4-tert-butyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-imine
  参考文献：
  名称：

  Pyrrolidinohydroquinazolines––a novel class of CCR3 modulators

  摘要：

  A novel class of CCR3 modulators is described. Starting with lead compound 4a (K-i: 110 nM), which turned out to be all antagonist of eotaxin at the CCR3 receptor, further optimization led to compound 8b (K-i: 28 nM), which surprisingly proved to be an agonist. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.11.039
• 作为产物：
  描述：

  2-amino-3-cyano-4-tert-butyl-thiophene 生成 (2-Bromo-phenyl)-(3-tert-butyl-4-imino-4,6,7,8-tetrahydro-pyrrolo[1,2-a]thieno[2,3-d]pyrimidin-8-yl)-methanol
  参考文献：
  名称：

  Pyrrolidinohydroquinazolines––a novel class of CCR3 modulators

  摘要：

  A novel class of CCR3 modulators is described. Starting with lead compound 4a (K-i: 110 nM), which turned out to be all antagonist of eotaxin at the CCR3 receptor, further optimization led to compound 8b (K-i: 28 nM), which surprisingly proved to be an agonist. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.11.039