4-(2-imino-7-methoxychromen-3-yl)-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-amine | 501332-20-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 4-(2-imino-7-methoxychromen-3-yl)-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-amine
• CAS: 501332-20-3
• 化学式: C₁₉H₂₁N₇O₂
• 分子量: 379.421
• InChiKey: MZGWBIFLAYDIFL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  123
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  4-(2-imino-7-methoxychromen-3-yl)-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-amine 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.02h， 以56%的产率得到(Z)-2-[4-Amino-6-(3,5,5-trimethyl-4,5-dihydro-pyrazol-1-yl)-[1,3,5]triazin-2-yl]-3-(2-hydroxy-4-methoxy-phenyl)-acrylonitrile
  参考文献：
  名称：

  Synthesis and antitumor activity of novel 2-amino-4-(3,5,5-trimethyl-2-pyrazolino)-1,3,5-triazine derivatives

  摘要：

  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.

  DOI：

  10.1016/s0223-5234(02)01379-x
• 作为产物：
  描述：

  N-[imino(3,5,5-trimethyl-4,5-dihydropyrazol-1-yl)methyl]guanidine hydrochloride 在 哌啶 、 sodium methylate 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 72.08h， 生成 4-(2-imino-7-methoxychromen-3-yl)-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-amine
  参考文献：
  名称：

  Synthesis and antitumor activity of novel 2-amino-4-(3,5,5-trimethyl-2-pyrazolino)-1,3,5-triazine derivatives

  摘要：

  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.

  DOI：

  10.1016/s0223-5234(02)01379-x