3aH-imidazol<1',2':3,4>pyrimido<1,2-a>benzimidazole | 116882-69-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3aH-imidazol<1',2':3,4>pyrimido<1,2-a>benzimidazole
• 英文别名: 3aH-imidazol[1',2':3,4]pyrimido[1,2-a]benzimidazole；Dimethyl 3-butyl-8,9-dimethyl-3,3a-dihydroimidazo[1',2':3,4]pyrimido[1,2-a]benzimidazole-4,5-dicarboxylate；dimethyl 5-butyl-12,13-dimethyl-2,5,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,7,10(15),11,13-hexaene-7,8-dicarboxylate
• CAS: 116882-69-0
• 化学式: C₂₂H₂₆N₄O₄
• 分子量: 410.473
• InChiKey: IIIJHNJPKYLORH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  76.9
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5,6-dimethyl-2-(3-butyl-1-imidazolium)benzimidazolate 、 3aH-imidazol<1',2':3,4>pyrimido<1,2-a>benzimidazole 、 碘甲烷 生成 2-(3-butylimidazol-3-ium-1-yl)-1,5,6-trimethylbenzimidazole;iodide
  参考文献：
  名称：

  ALCALDE, ERMITAS;DINARES, IMMACULADA;FRIGOLA, JORDI, TETRAHEDRON LETT., 29,(1988) N 4, 491-492

  摘要：

  DOI：
• 作为产物：
  描述：

  N-丁基咪唑 在 Anion exchange Amberlite resin IRA-401 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 4.5h， 生成 3aH-imidazol<1',2':3,4>pyrimido<1,2-a>benzimidazole
  参考文献：
  名称：

  Heterocyclic betaines. Aza analogs of sesquifulvalene. 2. Azolium azolate inner salts: synthesis, reactivity, and structure of a 1:1 adduct with dimethyl acetylenedicarboxylate

  摘要：

  Reaction of an activated 2-chloroazole with several N-alkylazoles afforded the N-azolylazolium salts, deprotonation of which results in a series of the title mesomeric betaines 7 and 8. Their reactivity toward electrophiles and dipolarophiles under mild conditions reflects the highly dipolar structures of 7 and 8. The thermal stability and dequaternization reactions of some of their corresponding N-azolylimidazolium and -pyrazolium salts have also been studied.

  DOI：

  10.1021/jo00013a029

文献信息

• ALCALDE, ERMITAS;DINARES, IMMACULADA, J. ORG. CHEM., 56,(1991) N3, C. 4233-4238
  作者：ALCALDE, ERMITAS、DINARES, IMMACULADA

  DOI：——

  日期：——
• Heterocyclic betaines. Aza analogs of sesquifulvalene. 2. Azolium azolate inner salts: synthesis, reactivity, and structure of a 1:1 adduct with dimethyl acetylenedicarboxylate
  作者：Ermitas Alcalde、Immaculada Dinares

  DOI：10.1021/jo00013a029

  日期：1991.6

  Reaction of an activated 2-chloroazole with several N-alkylazoles afforded the N-azolylazolium salts, deprotonation of which results in a series of the title mesomeric betaines 7 and 8. Their reactivity toward electrophiles and dipolarophiles under mild conditions reflects the highly dipolar structures of 7 and 8. The thermal stability and dequaternization reactions of some of their corresponding N-azolylimidazolium and -pyrazolium salts have also been studied.
• ALCALDE, ERMITAS;DINARES, IMMACULADA;FRIGOLA, JORDI, TETRAHEDRON LETT., 29,(1988) N 4, 491-492
  作者：ALCALDE, ERMITAS、DINARES, IMMACULADA、FRIGOLA, JORDI

  DOI：——

  日期：——