methyl (S)-4-amino-4-(4-chloropyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoate | 1072811-85-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl (S)-4-amino-4-(4-chloropyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoate
• CAS: 1072811-85-8
• 化学式: C₁₁H₁₃ClN₄O₂
• 分子量: 268.703
• InChiKey: RKDYBQVHCGZOMB-ZETCQYMHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.34
• 重原子数：
  18.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  82.51
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl (S)-4-amino-4-(4-chloropyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoate 、 3-氨基-5-环丙基-1H-吡唑 以 N-甲基吡咯烷酮 为溶剂， 生成
  参考文献：
  名称：

  Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase

  摘要：

  Pyrrolidine, pyrrolidinone, carbocyclic, and acyclic groups were used as isosteric proline replacements in a series of insulin-like growth factor I receptor kinase/insulin receptor kinase inhibitors. Examples that were similar in potency to proline-containing reference compounds were shown to project a key fluoropyridine amide into a common space, while less potent compounds were not able to do so for reasons of stereochemistry or structural rigidity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.045
• 作为产物：
  描述：

  methyl (4S)-4-amino-4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoate 在 三氯氧磷 作用下， 生成 methyl (S)-4-amino-4-(4-chloropyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoate
  参考文献：
  名称：

  Proline isosteres in a series of 2,4-disubstituted pyrrolo[1,2-f][1,2,4]triazine inhibitors of IGF-1R kinase and IR kinase

  摘要：

  Pyrrolidine, pyrrolidinone, carbocyclic, and acyclic groups were used as isosteric proline replacements in a series of insulin-like growth factor I receptor kinase/insulin receptor kinase inhibitors. Examples that were similar in potency to proline-containing reference compounds were shown to project a key fluoropyridine amide into a common space, while less potent compounds were not able to do so for reasons of stereochemistry or structural rigidity. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.045