2-乙炔基-4-甲氧基嘧啶 | 161489-04-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-乙炔基-4-甲氧基嘧啶
• 英文名称: 2-Ethynyl-4-methoxypyrimidine
• CAS: 161489-04-9
• 化学式: C₇H₆N₂O
• 分子量: 134.137
• InChiKey: YEUPWWFSFTVXRI-UHFFFAOYSA-N

物化性质

• 沸点：
  275.0±32.0 °C(Predicted)
• 密度：
  1.15±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  10
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  35
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-乙炔基-4-甲氧基嘧啶 在 potassium carbonate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 70.0h， 生成 3-(4-(1H-benzo[d][1,2,3]triazol-1-yloxy)pyrimidin-2-yl)pyrazolo[1,5-a]pyridine-5-carbonitrile
  参考文献：
  名称：

  [EN] PYRAZOLE DERIVATIVES AS JAK INHIBITORS
  [FR] DÉRIVÉS PYRAZOLE COMME INHIBITEURS JAK

  摘要：

  新的吡唑衍生物具有化学结构公式（I），公开了它们的制备方法，包括含有它们的药物组合物以及它们作为Janus激酶（JAK）抑制剂在治疗中的用途。

  公开号：

  WO2011101161A1
• 作为产物：
  描述：

  2-氯-4-甲氧基嘧啶 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 四丁基氟化铵 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 16.08h， 生成 2-乙炔基-4-甲氧基嘧啶
  参考文献：
  名称：

  Pyrazole derivatives as jak inhibitors

  摘要：

  新的吡唑衍生物具有化学结构式（I），公开了它们的制备方法，包括它们的制药组合物以及它们作为Janus激酶（JAK）抑制剂在治疗中的用途。

  公开号：

  EP2360158A1

文献信息

• Pyrazole derivatives as jak inhibitors
  申请人：Almirall, S.A.

  公开号：EP2360158A1

  公开（公告）日：2011-08-24

  New pyrazole derivatives having the chemical structure of formula (I) are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Janus Kinases (JAK).

  新的吡唑衍生物具有化学结构式（I），公开了它们的制备方法，包括它们的制药组合物以及它们作为Janus激酶（JAK）抑制剂在治疗中的用途。
• PYRAZOLE DERIVATIVES AS JAK INHIBITORS
  申请人：ALMIRALL, S.A.

  公开号：US20150118186A1

  公开（公告）日：2015-04-30

  New pyrazole derivatives having the chemical structure of formula (I) are disclosed; as well as process for theft preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Janus Kinases (JAK).

  本发明公开了具有化学结构式（I）的新吡唑衍生物；以及制备过程，包括它们的制药组合物和它们作为Janus激酶（JAK）抑制剂在治疗中的使用。
• Substituted pyrazolo[1,5-a]pyridines as JAK inhibitors
  申请人：Bach Taña Jordi

  公开号：US09206183B2

  公开（公告）日：2015-12-08

  New pyrazole derivatives having the chemical structure of formula (I) are disclosed; as well as process for their preparation, pharmaceutical compositions comprising them and their use in therapy as inhibitors of Janus Kinases (JAK).

  本发明公开了具有化学结构式（I）的新吡唑衍生物；以及其制备过程，包含它们的制药组合物和在治疗中作为Janus激酶（JAK）抑制剂的用途。
• Synthesis and Self-Association of 4-Pyrimidinones
  作者：Louis Vaillancourt、Michel Simard、James D. Wuest

  DOI：10.1021/jo981285p

  日期：1998.12.1

  Crystallization of 4-pyrimidinone from CHCl3 produced colorless needles that were shown by X-ray crystallography to consist of cyclic hydrogen-bonded dimers 2 of the 4(3H)-pyrimidinone tautomer 1. Vapor-pressure osmometry established that a simple derivative, 5-(2-phenylethyl)-4(3H)-pyrimidinone (5), self-associates in solution with a value of K-a (220 +/- 110 m(-1) at 26 degrees C in CH2Cl2) close to that measured for 2-pyridinone under similar conditions. These observations suggest that 4-pyrimidinones and 2-pyridinones have similar modes and degrees of association and should be equally suitable for use as sticky functional groups that can be incorporated in complex molecules to make them associate in particular ways. This hypothesis was tested by synthesizing three dipyrimidinones (12, 16, and 21) designed to form strongly hydrogen-bonded dimers and by making a tetrapyrimidinone (26) designed to self-associate and to thereby generate a three-dimensional hydrogen-bonded network. In all cases, however, the compounds proved to have very low solubilities in organic solvents, and crystals suitable for X-ray diffraction could not be obtained despite intensive effort. It is possible that the simultaneous presence of multiple tautomers, all capable of strong intermolecular association? disfavors the sustained growth of single crystalline phases.
• US9206183B2
  申请人：——

  公开号：US9206183B2

  公开（公告）日：2015-12-08