2,4-dimethyl-7-butyl-8,9-tetramethylene-4,7-dihydro-1H-pyrimido[4,5-c]pyrrolo[3,2-e]pyridazine-1,3(2H)-dione | 623926-14-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 2,4-dimethyl-7-butyl-8,9-tetramethylene-4,7-dihydro-1H-pyrimido[4,5-c]pyrrolo[3,2-e]pyridazine-1,3(2H)-dione
• 英文别名: 11-Butyl-4,6-dimethyl-4,6,8,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17)-tetraene-3,5-dione
• CAS: 623926-14-7
• 化学式: C₁₈H₂₃N₅O₂
• 分子量: 341.413
• InChiKey: YNDAXJKFAHOCLE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  71.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,4-dimethyl-7-butyl-8,9-tetramethylene-4,7-dihydro-1H-pyrimido[4,5-c]pyrrolo[3,2-e]pyridazine-1,3(2H)-dione 在 manganese(IV) oxide 、 bis(pyridine)silver(I) permanganate 作用下， 以 苯 为溶剂， 反应 168120.0h， 生成 2,4,11,13-tetramethyl-7-propyl-8-butyl-7,8-dihydrobenzo[1",2":4,5;4",3":4',5']bis(pyrrolo[2,3-c]pyrimido[5,4-e]pyridazine)-1,3,12,14(2H,4H,11H,13H)-tetraone
  参考文献：
  名称：

  6,8-Dimethylpyrimido[4,5-c]pyridazine-5,7(6H,8H)-dione: new heterocyclizations based on SNH-methodology. Unexpected formation of the first iso-π-electronic analogue of the still unknown dibenzo[a,o]pycene

  摘要：

  N-(2)-Oxide and 3-amino derivatives of 6,8-dimethylpyrimido[4,5-c]pyridazine-5,7(6H,8H)-dione have been shown to react with primary alkylamines in the presence of an oxidant to produce condensed imidazolines or imidazoles. Both conversions based on S-N(H)-strategy represent a new approach to imidazoline-(imidazole-)ring annulation. Heterocyclic analogues of the still unknown dibenzo[a,o]pycene were obtained as a by-products of the above transformations upon using of cyclohexylamine. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2003.08.002
• 作为产物：
  描述：

  N-丙基环己亚胺 、 3-butylamino-6,8-dimethylpyrimido[4,5-c]pyridazine-5,7(6H,8H)-dione 在 bis(pyridine)silver(I) permanganate 作用下， 反应 72.0h， 以56%的产率得到2,4-dimethyl-7-butyl-8,9-tetramethylene-4,7-dihydro-1H-pyrimido[4,5-c]pyrrolo[3,2-e]pyridazine-1,3(2H)-dione
  参考文献：
  名称：

  6,8-Dimethylpyrimido[4,5-c]pyridazine-5,7(6H,8H)-dione: new heterocyclizations based on SNH-methodology. Unexpected formation of the first iso-π-electronic analogue of the still unknown dibenzo[a,o]pycene

  摘要：

  N-(2)-Oxide and 3-amino derivatives of 6,8-dimethylpyrimido[4,5-c]pyridazine-5,7(6H,8H)-dione have been shown to react with primary alkylamines in the presence of an oxidant to produce condensed imidazolines or imidazoles. Both conversions based on S-N(H)-strategy represent a new approach to imidazoline-(imidazole-)ring annulation. Heterocyclic analogues of the still unknown dibenzo[a,o]pycene were obtained as a by-products of the above transformations upon using of cyclohexylamine. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2003.08.002