7,8-Dimethoxy-2-pyridin-2-yl-3,5-dihydro-pyrimido[5,4-b]indol-4-one | 239092-81-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 7,8-Dimethoxy-2-pyridin-2-yl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
• 英文别名: 7,8-Dimethoxy-2-(2-pyridyl)-3,5-dihydropyrimido[5,4-b]indol-4-one；7,8-dimethoxy-2-pyridin-2-yl-3,5-dihydropyrimido[5,4-b]indol-4-one
• CAS: 239092-81-0
• 化学式: C₁₇H₁₄N₄O₃
• 分子量: 322.323
• InChiKey: JQHRZDNALOGPDR-UHFFFAOYSA-N

物化性质

• 密度：
  1.46±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  88.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  7,8-Dimethoxy-2-pyridin-2-yl-3,5-dihydro-pyrimido[5,4-b]indol-4-one 在 sodium carbonate 、 三氯氧磷 作用下， 反应 10.0h， 生成 N'-(6,7-dimethoxy-3-pyridin-2-yl-9H-2,4,9-triaza-fluoren-1-yl)-N,N-dimethyl-propane-1,3-diamine
  参考文献：
  名称：

  Synthesis and anti-HIV-1 activities of new pyrimido[5,4-b]indoles

  摘要：

  A set of new pyrimido[5,4-b]indole derivatives that are structurally related to some non-nucleoside HIV-I reverse transcriptase inhibitors were synthesized and biologically evaluated for their activity as inhibitors of wild and mutant HIV-1 RT types in an 'in vitro' recombinant HIV-1 RT screening assay, as well as anti-infectives in HLT4lacZ-1(IIIB) cells. Preliminary structure-activity relationships suggest that activity is promoted by simultaneous substitution in positions 2 and 4, especially when chains of alkyldiamine type are present, and by electron-releasing substituents (methoxy) in positions 7 and 8. The inactivity or the very low activity of title derivatives does not suggest interest in AIDS therapy. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00035-x
• 作为产物：
  描述：

  2-氰基吡啶 、 Ethyl 3-amino-5,6-dimethoxyindol-2-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以58%的产率得到7,8-Dimethoxy-2-pyridin-2-yl-3,5-dihydro-pyrimido[5,4-b]indol-4-one
  参考文献：
  名称：

  Synthesis and anti-HIV-1 activities of new pyrimido[5,4-b]indoles

  摘要：

  A set of new pyrimido[5,4-b]indole derivatives that are structurally related to some non-nucleoside HIV-I reverse transcriptase inhibitors were synthesized and biologically evaluated for their activity as inhibitors of wild and mutant HIV-1 RT types in an 'in vitro' recombinant HIV-1 RT screening assay, as well as anti-infectives in HLT4lacZ-1(IIIB) cells. Preliminary structure-activity relationships suggest that activity is promoted by simultaneous substitution in positions 2 and 4, especially when chains of alkyldiamine type are present, and by electron-releasing substituents (methoxy) in positions 7 and 8. The inactivity or the very low activity of title derivatives does not suggest interest in AIDS therapy. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00035-x