N,N,5-Trimethyl-2H-pyrido[3a(2),2a(2):5,6]thiopyrano[4,3,2-cd]indazole-2-ethanamine | 263847-27-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N,N,5-Trimethyl-2H-pyrido[3a(2),2a(2):5,6]thiopyrano[4,3,2-cd]indazole-2-ethanamine
• 英文别名: N,N-dimethyl-2-(10-methyl-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
• CAS: 263847-27-4
• 化学式: C₁₇H₁₈N₄S
• 分子量: 310.423
• InChiKey: IAALYUCAEIUARG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  59.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-巯基烟酸 、 2-肼基-N,N-二甲基-乙胺 、 对氯甲苯 在 硫酸 作用下， 反应 27.0h， 生成 6-methyl-9-chloro-5H-[1]benzothiopyrano[2,3-b]pyridin-5-one 、 N,N,5-Trimethyl-2H-pyrido[3a(2),2a(2):5,6]thiopyrano[4,3,2-cd]indazole-2-ethanamine 、 N,N-dimethyl-2-(10-methyl-8-thia-6,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,9,11,13-heptaen-15-yl)ethanamine
  参考文献：
  名称：

  Synthesis and antitumor activities of 5-methyl-1- and 2-[[2-dimethylaminoethyl]amino]-aza-thiopyranoindazoles

  摘要：

  The synthesis of 1- and 2-substituted aza-benzothiopyranoindazoles has been accomplished. The comparisons of the in vitro antitumor activities of the 2-substituted analogues with the benzothiopyranoindazole chemotypes indicate that the positioning of the nitrogen atom at C-9 (9-aza analogue 4d) leads to a substrate with potent antitumor activity. The 1-substituted aza-benzothiopyranoindazoles, in comparison with the corresponding 2-substituted analogues, exhibit a much lower potency. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00689-7

文献信息

• Synthesis and antitumor activities of 5-methyl-1- and 2-[[2-dimethylaminoethyl]amino]-aza-thiopyranoindazoles
  作者：A.Paul Krapcho、Simon N. Haydar、Starlan Truong-Chiott、Miles P. Hacker、E. Menta、G. Beggiolin

  DOI：10.1016/s0960-894x(99)00689-7

  日期：2000.2

  The synthesis of 1- and 2-substituted aza-benzothiopyranoindazoles has been accomplished. The comparisons of the in vitro antitumor activities of the 2-substituted analogues with the benzothiopyranoindazole chemotypes indicate that the positioning of the nitrogen atom at C-9 (9-aza analogue 4d) leads to a substrate with potent antitumor activity. The 1-substituted aza-benzothiopyranoindazoles, in comparison with the corresponding 2-substituted analogues, exhibit a much lower potency. (C) 2000 Elsevier Science Ltd. All rights reserved.