11-isobutyl-7,8,9,10-tetrahydro[1,2,4]triazolo[3'',4'':6',1']pyrimido[4',5':4,5]-furo[2,3-c]isoquinoline | 1427498-18-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 11-isobutyl-7,8,9,10-tetrahydro[1,2,4]triazolo[3'',4'':6',1']pyrimido[4',5':4,5]-furo[2,3-c]isoquinoline
• CAS: 1427498-18-7
• 化学式: C₁₈H₁₉N₅O
• 分子量: 321.382
• InChiKey: BYDQGZKQROGTPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  24.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  69.11
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  11-isobutyl-7,8,9,10-tetrahydro[1,2,4]triazolo[3'',4'':6',1']pyrimido[4',5':4,5]-furo[2,3-c]isoquinoline 在 甲酸 作用下， 反应 5.0h， 以68%的产率得到11-isobutyl-7,8,9,10-tetrahydro[1,2,4]triazolo[5'',1'':6',1']pyrimido[4',5':4,5]-furo[2,3-c]isoquinoline
  参考文献：
  名称：

  New heterocyclic systems based on 5,6,7,8-tetrahydroisoquinolines

  摘要：

  A method has been developed for the synthesis of new 8-amino-substituted 5-propyl(isobutyl)-1,2,3,4-tetra-hydropyrimido[4',5':4,5]furo[2,3-c]isoquinolines from 3-oxo derivatives of 5,6,7,8-tetra-hydroisoquinolines. Isomeric triazoles, condensed at the edge [c] of the pyrimidine ring, have been obtained from the 8-hydrazino derivatives. A Dimroth rearrangement was carried out in acidic medium.

  DOI：

  10.1007/s10593-013-1192-6
• 作为产物：
  描述：

  ethyl 4-cyano-2-(1-isobutyl-5,6,7,8-tetrahydro-3-isoquinolinyloxy)acetate 在 hydrazine hydrate 、 sodium ethanolate 、 三氯氧磷 作用下， 以 乙醇 为溶剂， 反应 19.0h， 生成 11-isobutyl-7,8,9,10-tetrahydro[1,2,4]triazolo[3'',4'':6',1']pyrimido[4',5':4,5]-furo[2,3-c]isoquinoline
  参考文献：
  名称：

  New heterocyclic systems based on 5,6,7,8-tetrahydroisoquinolines

  摘要：

  A method has been developed for the synthesis of new 8-amino-substituted 5-propyl(isobutyl)-1,2,3,4-tetra-hydropyrimido[4',5':4,5]furo[2,3-c]isoquinolines from 3-oxo derivatives of 5,6,7,8-tetra-hydroisoquinolines. Isomeric triazoles, condensed at the edge [c] of the pyrimidine ring, have been obtained from the 8-hydrazino derivatives. A Dimroth rearrangement was carried out in acidic medium.

  DOI：

  10.1007/s10593-013-1192-6