| 1338371-33-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并吡啶类
• CAS: 1338371-33-7
• 化学式: C₁₃H₉ClF₃N₅O
• 分子量: 343.696
• InChiKey: OYFMRWHDWUEIRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.42
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  89.59
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 (S)-(pyrrolidinemethyl)pyrrolidine 生成 4-amino-1-[[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyridin-4-yl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
  参考文献：
  名称：

  Discovery of a highly potent series of TLR7 agonists

  摘要：

  The discovery of a series of highly potent and novel TLR7 agonist interferon inducers is described. Structure- activity relationships are presented, along with pharmacokinetic studies of a lead molecule from this series of N9-pyridylmethyl-8-oxo-3-deazapurine analogues. A rationale for the very high potency observed is offered. An investigation of the clearance mechanism of this class of compounds in rat was carried out, resulting in aldehyde oxidase mediated oxidation being identified as a key component of the high clearance observed. A possible solution to this problem is discussed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.076
• 作为产物：
  描述：

  ethyl (2-chloro-3-nitro-6-(trifluoromethyl)pyridin-4-yl)((2-chloropyridin-4-yl)methyl)carbamate 在 盐酸 、 sodium dithionite 、 氨 作用下， 以 2-甲基四氢呋喃 、 乙醇 、 水 为溶剂， 生成
  参考文献：
  名称：

  Discovery of a highly potent series of TLR7 agonists

  摘要：

  The discovery of a series of highly potent and novel TLR7 agonist interferon inducers is described. Structure- activity relationships are presented, along with pharmacokinetic studies of a lead molecule from this series of N9-pyridylmethyl-8-oxo-3-deazapurine analogues. A rationale for the very high potency observed is offered. An investigation of the clearance mechanism of this class of compounds in rat was carried out, resulting in aldehyde oxidase mediated oxidation being identified as a key component of the high clearance observed. A possible solution to this problem is discussed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.076