1-(4-Chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylimino)-3-(2-hydroxycarbonylethyl) 1,3,5-triazinane-2,4-dion | 1239688-24-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-(4-Chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylimino)-3-(2-hydroxycarbonylethyl) 1,3,5-triazinane-2,4-dion
• 英文别名: 3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
• CAS: 1239688-24-4
• 化学式: C₂₂H₂₂ClFN₄O₅
• 分子量: 476.892
• InChiKey: MCTZNTUJEJXMFG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  33
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(4-Chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylimino)-3-(2-hydroxycarbonylethyl) 1,3,5-triazinane-2,4-dion 在 一水合肼 、 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylimino)-3-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)methyl-1,3,5-triazinane-2,4-dion
  参考文献：
  名称：

  EP2604595

  摘要：

  公开号：
• 作为产物：
  描述：

  1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylamino)-1,3,5-triazine-2,4(1H,3H)-dion 、 N,N-二甲基甲酰胺 、 potassium tert-butylate 、 丙烯酸甲酯（MA） 在 盐酸 、 乙酸乙酯 、 Brine 、 Sodium sulfate-III 、 silica gel 、 chloroform methanol 、 正己烷 作用下， 以 水 为溶剂， 反应 5.58h， 以to give 1-(4-chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylimino)-3-(2-hydroxycarbonylethyl) 1,3,5-triazinane-2,4-dion (1.64 g, Yield: 70%) as colorless solid的产率得到1-(4-Chlorobenzyl)-6-(3-fluoro-4-isopropoxyphenylimino)-3-(2-hydroxycarbonylethyl) 1,3,5-triazinane-2,4-dion
  参考文献：
  名称：

  TRIAZINE DERIVATIVE AND PHARMACEUTICAL COMPOSITION HAVING AN ANALGESIC ACTIVITY COMPRISING THE SAME

  摘要：

  本发明提供了具有P2X3和/或P2X2/3受体拮抗作用的新型化合物。一种具有镇痛作用或改善排尿障碍作用的药物组合物，包括式（I）的化合物：其中Rh和Rj结合形成键；Ra和Rb和/或Rd和Re结合形成氧化物或类似物；Rc是氢、取代或未取代的烷基或类似物；Rf是-(CR4aR4b)n-R2；R4a和R4b是氢、取代或未取代的烷基或类似物；R2是取代或未取代的环烷基或类似物；n是1到4的整数；-R是-X-R3；-X-是-O-、-S-或类似物；R3是取代或未取代的环烷基或类似物，或其药学上可接受的盐或其溶剂化物。

  公开号：

  US20130172317A1

文献信息

• TRIAZINE DERIVATIVE AND PHARMACEUTICAL COMPOUND THAT CONTAINS SAME AND EXHIBITS ANALGESIC ACTIVITY
  申请人：Shionogi & Co., Ltd.

  公开号：EP2604595A1

  公开（公告）日：2013-06-19

  The present invention provides novel compounds having a P2X3 and/or P2X2/3 receptor antagonistic effect. A pharmaceutical composition having an analgesic effect or an improving effect of urination disorder comprising a compound of the formula (I): wherein Rh and Rj are taken together to form a bond; Ra and Rb and/or Rd and Re are taken together to form oxo or the like; Rc is hydrogen, substituted or unsubstituted alkyl or the like; Rf is -(CR4aR4b)n-R2; R4a and R4b are hydrogen, substituted or unsubstituted alkyl or the like; R2 is substituted or unsubstituted cycloalkyl or the like; n is an integer of 1 to 4; -Rg is -X-R3; -X- is -O-, -S- or the like; R3 is substituted or unsubstituted cycloalkyl or the like, or its pharmaceutically acceptable salt or a solvate thereof.

  本发明提供了具有 P2X3 和/或 P2X2/3 受体拮抗作用的新型化合物。 一种具有镇痛效果或改善排尿障碍效果的药物组合物，由式（I）化合物组成： 其中 Rh 和 Rj 共同形成键；Ra 和 Rb 和/或 Rd 和 Re 共同形成氧代或类似物；Rc 是氢、取代或未取代的烷基或类似物； Rf是-(CR4aR4b)n-R2；R4a和R4b是氢、取代或未取代的烷基或类似物；R2是取代或未取代的环烷基或类似物；n是1至4的整数；-Rg是-X-R3；-X-是-O-、-S-或类似物；R3是取代或未取代的环烷基或类似物、 或其药学上可接受的盐或其溶液。
• EP2604595B1
  申请人：——

  公开号：EP2604595B1

  公开（公告）日：2016-03-16
• NOVEL TRIAZINE DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME
  申请人：Kai Hiroyuki

  公开号：US20110319414A1

  公开（公告）日：2011-12-29

  The present invention provides a novel P2X 3 and/or P2X 2/3 receptor antagonist. A compound represented by the formula (I); wherein R a , R b and R c are, (a) R a and R b are taken together ═Z; and R c is a group represented by R 1c ; or (b) R b and R c are taken together to form a bond; and R a is a group represented by —Y—R 1a ; R 1a and R 1c are each independently hydrogen, substituted or unsubstituted alkyl, etc.; R 2 and R 3 are each independently substituted or unsubstituted aryl, etc.; R 4a and R 4b are each independently hydrogen, substituted or unsubstituted alkyl, etc.; X is —N(R 5 )—, etc.; R 5 is hydrogen, substituted or unsubstituted lower alkyl, etc.; —Y— is —O—, etc.; ═Z is ═O, etc.; and n is an integer of 0 to 4.
• NOVEL, TRIAZINE DERIVATIVE AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME
  申请人：Shionogi & Co., Ltd.

  公开号：US20160185736A1

  公开（公告）日：2016-06-30

  The present invention provides a novel P2X 3 and/or P2X 2/3 receptor antagonist. A compound represented by the formula (I): wherein R a , R b and R c are, (a) R a and R b are taken together ═Z; and R c is a group represented by R 1c ; or (b) R b and R c are taken together to form a bond; and R a is a group represented by —Y—R 1a ; R 1a and R 1c are each independently hydrogen, substituted or unsubstituted alkyl, etc.; R 2 and R 3 are each independently substituted or unsubstituted aryl, etc.; R 4a and R 4b are each independently hydrogen, substituted or unsubstituted alkyl, etc.; X is —N(R 5 )—, etc.; R 5 is hydrogen, substituted or unsubstituted lower alkyl, etc.; —Y— is —O—, etc.; ═Z is ═O, etc.; and n is an integer of 0 to 4.
• US9150546B2
  申请人：——

  公开号：US9150546B2

  公开（公告）日：2015-10-06