N-(二氨基亚甲基)-3,5,5-三甲基-4H-吡唑-1-甲脒 | 74277-17-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: N-(二氨基亚甲基)-3,5,5-三甲基-4H-吡唑-1-甲脒
• 英文名称: N-carbamimidoyl-3,5,5-trimethyl-4,5-dihydro-pyrazole-1-carboximidic acid amide
• 英文别名: 1H-Pyrazole-1-carboximidamide, N-(aminoiminomethyl)-4,5-dihydro-3,5,5-trimethyl-；N-(diaminomethylidene)-3,5,5-trimethyl-4H-pyrazole-1-carboximidamide
• CAS: 74277-17-1
• 化学式: C₈H₁₆N₆
• 分子量: 196.255
• InChiKey: IAZSIVLHDPDORN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  104
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-(二氨基亚甲基)-3,5,5-三甲基-4H-吡唑-1-甲脒 在 氰基磷酸二乙酯 、 三乙胺 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 26.5h， 生成 dimethyl {4-[{[2-amino-4-(3,5,5-trimethylpyrazolin-2-yl)-1,3,5-triazin-6-yl]methyl}methylamino]benzoyl}-L-aspartate
  参考文献：
  名称：

  Saczewski; Bulakowska, Polish Journal of Chemistry, 2005, vol. 79, # 4, p. 739 - 748

  摘要：

  DOI：
• 作为产物：
  描述：

  N-[imino(3,5,5-trimethyl-4,5-dihydropyrazol-1-yl)methyl]guanidine hydrochloride 、 sodium hydroxide 以74%的产率得到
  参考文献：
  名称：

  BRZOZOWSKI Z.; KAMINSKI Z.; KOZAKIEWICZ I.; ANGIELSKI S.; ROGULSKI J., ACTA POL. PHARM., 1979, 36, NO 4, 401-410

  摘要：

  DOI：

文献信息

• Synthesis, structural characterization and antitumor activity of novel 2,4-diamino-1,3,5-triazine derivatives
  作者：Z. Brzozowski、F. Sączewski、M. Gdaniec

  DOI：10.1016/s0223-5234(00)01194-6

  日期：2000.12

  The syntheses, structural elucidation based on NMR spectroscopy and X-ray analysis of 8 as well as antitumor activities of novel 2,4-diamino-1,3,5-triazine derivatives 5 and 7-22 are described. Screenings performed at NCI showed that most derivatives possessed a moderate to strong growth inhibition activity on various tumor panel cell lines between 0.148 and 56.2 microM concentrations. 2-Amino-6-bromomethyl-4-(3

  描述了合成，基于NMR的结构解析和8的X射线分析以及新型2,4-二氨基-1,3,5-三嗪衍生物5和7-22的抗肿瘤活性。在NCI上进行的筛选显示，大多数衍生物在0.148-56.2 microM浓度的各种肿瘤细胞系上具有中等至强的生长抑制活性。2-Amino-6-bromomethyl-4-（3,5,5-trimethyl-2-pyrazoline）-1,3,5-triazine 11显示出最有效的抗肿瘤活性，其平均中点值为log（10）GI50，所有测试的log（10）TGI50和log（10）LC50分别等于-5.26，-4.81和-4.37，因此，可以将其视为抗癌剂进一步开发的先导结构。
• Brzozowski, Zdzislaw, Acta poloniae pharmaceutica, 1998, vol. 55, # 1, p. 49 - 56
  作者：Brzozowski, Zdzislaw

  DOI：——

  日期：——
• Synthesis and antitumor activity of novel 2-amino-4-(3,5,5-trimethyl-2-pyrazolino)-1,3,5-triazine derivatives
  作者：Z Brzozowski、F Sączewski

  DOI：10.1016/s0223-5234(02)01379-x

  日期：2002.9

  The syntheses and antitumor activities of novel 2-amino-4-(3,5,5-trimethyl-2-pyrazolino)-1,3,5-triazine derivatives 4-38 are described. All the compounds prepared were screened at the National Cancer Institute (NCI) for their activities against a panel of 60 tumor cell lines and relationships between structure and antitumor activity in vitro are discussed. The triazines 11, 16, 20, 23, 23 and 34-38 exhibited modest or fairly high activity against one or more human tumor cell lines. Prominent compound with remarkable activity (log G150, < - 8.00- -5.00) to all investigated cell lines and highly potent (log G150. < - 8.00- -7.64) against some cell lines of Leukemia (CCRF-CEM, K-562, RPMI-8226, SR), CNS Cancer (SF-539) and Breast Cancer (T-47D) was 2-[2-amino-4-(3,5,5-trimethyl-2-pyrazolino)-1,3,5-triazin-6-yl]-3-(5-nitro-2-thienyl)acrylonitrile (25). (C) 2002 Editions scientifiques et medicales Elsevier SAS. All rights reserved.
• Saczewski; Bulakowska, Polish Journal of Chemistry, 2005, vol. 79, # 4, p. 739 - 748
  作者：Saczewski、Bulakowska

  DOI：——

  日期：——
• BRZOZOWSKI Z.; KAMINSKI Z.; KOZAKIEWICZ I.; ANGIELSKI S.; ROGULSKI J., ACTA POL. PHARM., 1979, 36, NO 4, 401-410
  作者：BRZOZOWSKI Z.、 KAMINSKI Z.、 KOZAKIEWICZ I.、 ANGIELSKI S.、 ROGULSKI J.

  DOI：——

  日期：——