4-苄氧基-6-甲基嘧啶 | 68303-17-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-苄氧基-6-甲基嘧啶
• 英文名称: 4-benzyloxy-6-methylpyrimidine
• 英文别名: 4-Benzyloxy-6-methyl-pyrimidin；4-methyl-6-phenylmethoxypyrimidine
• CAS: 68303-17-3
• 化学式: C₁₂H₁₂N₂O
• 分子量: 200.24
• InChiKey: DHHMTGQKHXHVQW-UHFFFAOYSA-N

物化性质

• 沸点：
  341.8±27.0 °C(Predicted)
• 密度：
  1.132±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  35
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-苄氧基-6-甲基嘧啶 在 lithium hydroxide 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 3.0h， 生成 (Z)-3-(6-benzyloxypyrimidin-4-yl)-2-hydroxy-prop-2-enoic acid
  参考文献：
  名称：

  A platform for designing HIV integrase inhibitors. Part 1: 2-Hydroxy-3-heteroaryl acrylic acid derivatives as novel HIV integrase inhibitor and modeling of hydrophilic and hydrophobic pharmacophores

  摘要：

  We present a novel series of HIV integrase inhibitors, showing IC(50)s ranging from 0.01 to over 370 mu M in an enzymatic assay. Furthermore, pharmacophore modeling study for the inhibitors was carried out to elucidate the structure-activity relationships. Finally, we found a 3D-pharmacophorc model, which is composed of a hydrophilic and a hydrophobic domain, providing valuable information for designing other novel types of integrase inhibitors. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.08.044
• 作为产物：
  描述：

  4-氯-6-甲基嘧啶 、 苯甲醇 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以93%的产率得到4-苄氧基-6-甲基嘧啶
  参考文献：
  名称：

  A platform for designing HIV integrase inhibitors. Part 1: 2-Hydroxy-3-heteroaryl acrylic acid derivatives as novel HIV integrase inhibitor and modeling of hydrophilic and hydrophobic pharmacophores

  摘要：

  We present a novel series of HIV integrase inhibitors, showing IC(50)s ranging from 0.01 to over 370 mu M in an enzymatic assay. Furthermore, pharmacophore modeling study for the inhibitors was carried out to elucidate the structure-activity relationships. Finally, we found a 3D-pharmacophorc model, which is composed of a hydrophilic and a hydrophobic domain, providing valuable information for designing other novel types of integrase inhibitors. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.08.044

文献信息

• Antiviral agent
  申请人：——

  公开号：US20040229909A1

  公开（公告）日：2004-11-18

  The present invention provides an integrase inhibitor. The inventors have have found the following compound of formula (I) possessing an integrase inhibitory activity. 1 (wherein, R C and R D taken together with the neighboring carbon atoms form a ring which may be a condensed ring, Y is hydroxy, mercapto or amino; Z is O, S or NH; R A is a group shown by 2 (wherein, C ring is N-containing aromatic heterocycle) or the like)

  本发明提供了一种整合酶抑制剂。发明人发现以下化合物具有整合酶抑制活性，其化学式为(I)。其中，RC和RD与相邻的碳原子一起形成一个环，该环可以是一个缩合环，Y是羟基，巯基或氨基; Z是O，S或NH; RA是由2所示的基团（其中，C环是含N的芳香杂环）或类似基团。
• ANTIVIRAL AGENT
  申请人：SHIONOGI & CO., LTD.

  公开号：EP1422218B1

  公开（公告）日：2012-03-21
• Yamanaka, Chemical and pharmaceutical bulletin, 1958, vol. 6, p. 633,634
  作者：Yamanaka

  DOI：——

  日期：——
• Antiviral Agent
  申请人：SHIONOGI & CO., LTD.

  公开号：EP2181985B1

  公开（公告）日：2011-10-26
• US9572813B2
  申请人：——

  公开号：US9572813B2

  公开（公告）日：2017-02-21