3,5-dimethyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole | 4086-61-7

• 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: 3,5-dimethyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole
• 英文别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,6-dimethylpyrimidine；2-(3,5-dimethyl-pyrazol-1-yl)-4,6-dimethyl-pyrimidine；2-(3,5-Dimethyl-pyrazol-1-yl)-4,6-dimethyl-pyrimidin；2-(3,5-Dimethylpyrazol-1-yl)-4,6-dimethylpyrimidine
• CAS: 4086-61-7
• 化学式: C₁₁H₁₄N₄
• mdl: MFCD00184236
• 分子量: 202.259
• InChiKey: HZNGLSIEGWQEIB-UHFFFAOYSA-N

物化性质

• 熔点：
  65 °C(Solv: water (7732-18-5))
• 沸点：
  290 °C
• 密度：
  1.16±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  43.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3,5-dimethyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole 在 NaNO₂ or NH₄(NO₂) 作用下， 以 乙醇 、 水 为溶剂， 生成 (3,5-dimethyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole)dinitro palladium(II)
  参考文献：
  名称：

  Metal complexes of pyrimidine-derived ligands. VII. Palladium(II), platinum(II) and rhodium(III) complexes with 3,5-dimethyl-1 -(4′, 6′-dimethyl-2′-pyrimidyl)pyrazole, a potential anti-cancer agent

  摘要：

  DOI：

  10.1016/s0020-1693(00)81160-3
• 作为产物：
  描述：

  肼甲酰亚胺酰胺一氯化氢 、 乙酰丙酮 在 sodium acetate 作用下， 以 水 为溶剂， 反应 7.0h， 以88%的产率得到3,5-dimethyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole
  参考文献：
  名称：

  Method For Producing Pyrimidinylpyrazole Compounds

  摘要：

  本发明提供了一种生产嘧啶基吡唑化合物（1）的方法，其中氨基胍（2）或其盐与β-二酮化合物（3）反应，以产生嘧啶基吡唑化合物：其中R1和R3分别独立地是具有1至4个碳原子的烷基基团，而R2是氢原子或具有1至4个碳原子的烷基基团。该方法在环境兼容性和经济效益方面表现出色。

  公开号：

  US20120283441A1

文献信息

• Method For Inhibiting Melanin Production And Whitening Skin With Pyrimidlypyrazole Compounds Or Pharmaceutically Acceptable Salts Thereof
  申请人：SHISEDIO COMPANY LTD.

  公开号：US20130045173A1

  公开（公告）日：2013-02-21

  The present invention provides a compound having an excellent inhibitory action on melanin production and being useful as a whitening agent, and a skin external preparation containing the compound. The whitening agent of the present invention comprises, as an active ingredient, a compound represented by formula (1) or a pharmacologically acceptable salt thereof: wherein, R 1 , R 3 , R 4 , and R 6 are each independently C 1-3 alkyl; and R 2 and R 5 are each independently a hydrogen atom or C 1-3 alkyl.

  本发明提供了一种具有卓越的抑制黑色素生成作用并可用作美白剂的化合物，以及含有该化合物的皮肤外用制剂。本发明的美白剂包括以下化合物作为活性成分：式（1）或其药学上可接受的盐，其中，R1、R3、R4和R6各自独立地为C1-3烷基；R2和R5各自独立地为氢原子或C1-3烷基。
• SKIN WHITENING AGENT AND EXTERNAL PREPARATION FOR THE SKIN
  申请人：Shiseido Company, Ltd.

  公开号：EP2250999A1

  公开（公告）日：2010-11-17

  The present invention provides a compound having an excellent inhibitory action on melanin production and being useful as a whitening agent, and a skin external preparation containing the compound. The whitening agent of the present invention comprises, as an active ingredient, a compound represented by formula (1) or a pharmacologicallyacceptable salt thereof: wherein, R1, R3, R4, and R6 are each independently C1-3 alkyl; and R2 and R5 are each independently a hydrogen atom or C1-3 alkyl.

  本发明提供了一种对黑色素生成具有极佳抑制作用并可用作美白剂的化合物，以及一种含有该化合物的皮肤外用制剂。本发明的美白剂包括作为活性成分的式 (1) 所代表的化合物或其药理上可接受的盐： 其中，R1、R3、R4 和 R6 各自独立地为 C1-3 烷基；R2 和 R5 各自独立地为氢原子或 C1-3 烷基。
• SKIN WHITENING AGENT
  申请人：SHISEIDO COMPANY, LTD.

  公开号：EP3067038A1

  公开（公告）日：2016-09-14

  The present invention provides cosmetic use of a pyrimidylpyrazole compound represented by formula (1) or a pharmacologically acceptable salt thereof: wherein, R1, R3, R4, and R6 are each independently C1-3 alkyl; and R2 and R5 are each independently a hydrogen atom or C1-3 alkyl.

  本发明提供了由式（1）代表的嘧啶基吡唑化合物或其药理上可接受的盐的化妆品用途： 其中，R1、R3、R4 和 R6 各自独立地为 C1-3 烷基；R2 和 R5 各自独立地为氢原子或 C1-3 烷基。
• Al-Ashmawy; Abd El-Samii; El Feky, Bollettino Chimico Farmaceutico, 1998, vol. 137, # 4, p. 110 - 114
  作者：Al-Ashmawy、Abd El-Samii、El Feky、Osman

  DOI：——

  日期：——
• Azide bridged dicopper(II), dicobalt(II) complexes and a rare double μ-chloride bridged ferromagnetic dicobalt(II) complex of a pyrazolyl-pyrimidine ligand: Synthesis, crystal structures, magnetic and DFT studies
  作者：Atanu Jana、Saugata Konar、Kinsuk Das、Sangita Ray、James A. Golen、Arnold L. Rheingold、Luca M. Carrella、Eva Rentschler、Tapan Kumar Mondal、Susanta Kumar Kar

  DOI：10.1016/j.poly.2012.03.010

  日期：2012.5

  Two new dinuclear copper(II) complexes [Cu-2(PymPz)(2)(N-3)(2)Cl-2] (1), [Cu-2(PymPz)(2)(N-3)(4)] (2) and two new dinuclear cobalt(II) complexes [Co-2(PymPz)(2)Cl-4] (3), [Co-2(PymPz)(2)(N-3)(4)] (4) [PymPz = 2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,6-dimethylpyrimidine] have been synthesized and characterized crystallographically and spectroscopically. In each of the complexes 1,2 and 4 the two adjacent metal centers are bridged by a pair of mu-1,1 azide groups whereas in 3 the metal centers are bridged by a pair of chloride ions. In the complexes, all the metal centers are pentacoordinated. In 1 and 2 the copper(II) centers have distorted square pyramidal geometry (tau = 0.18 for 1 and 0.091 for 2) but in 3 and 4 cobalt(II) centers have distorted trigonal bipyramidal geometry (tau = 0.619 for 3 and 0.557 for 4). Complexes 1 and 2 show antiferromagnetic interaction (J = -7.09 cm(-1) for 1 and J = -17.00 cm(-1) for 2) whereas 3 and 4 show ferromagnetic interaction (J = 7.44 cm(-1) for 3 and J = 10.45 cm(-1) for 4). Complex 3 displays an unprecedented ferromagnetic interaction over double mu-chloro bridges in the observed angle range (94.87 degrees). The exchange path-ways parameters for all the complexes have also been evaluated from density functional theoretical calculations to corroborate the bridging signatures with experimental findings. (C) 2012 Elsevier Ltd. All rights reserved.