8-((4-(benzyloxy)phenyl)ethynyl)-11-ethyl-5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one | 1430327-34-6

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 8-((4-(benzyloxy)phenyl)ethynyl)-11-ethyl-5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
• CAS: 1430327-34-6
• 化学式: C₂₉H₂₄N₄O₂
• 分子量: 460.535
• InChiKey: DAXBXKBMDLSNKY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  35.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  58.56
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  8-((4-(benzyloxy)phenyl)ethynyl)-11-ethyl-5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one 在 platinum(IV) oxide 、 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 、 乙酸乙酯 为溶剂， 20.0~60.0 ℃ 、1.03 MPa 条件下， 反应 5.0h， 生成 2-Ethyl-13-[2-(4-hydroxyphenyl)ethyl]-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
  参考文献：
  名称：

  Synthesis and biological evaluation of phosphonate analogues of nevirapine

  摘要：

  A series of nevirapine-based analogues containing the phosphonate functionality were prepared and evaluated in vitro against HIV RT. The effect of the phosphonate was evaluated against the wild type and Y181C HIV replication. An in vivo PK study was performed on a select analogue. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.049
• 作为产物：
  描述：

  4-苄氧基苯乙炔 、 5,11-dihydro-11-ethyl-8-iodo-5-methyl-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one 在 bis(triphenylphosphine)palladium(II) dichloride 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以60%的产率得到8-((4-(benzyloxy)phenyl)ethynyl)-11-ethyl-5-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one
  参考文献：
  名称：

  Synthesis and biological evaluation of phosphonate analogues of nevirapine

  摘要：

  A series of nevirapine-based analogues containing the phosphonate functionality were prepared and evaluated in vitro against HIV RT. The effect of the phosphonate was evaluated against the wild type and Y181C HIV replication. An in vivo PK study was performed on a select analogue. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.049