1-(4-chlorobenzyl)-3-(4-isopropoxyphenyl) guanidine | 1359818-49-7

• 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)-3-(4-isopropoxyphenyl) guanidine
• 英文别名: 2-[(4-Chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
• CAS: 1359818-49-7
• 化学式: C₁₇H₂₀ClN₃O
• 分子量: 317.818
• InChiKey: OWFHSHTXGKJHDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  59.6
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(4-chlorobenzyl)-3-(4-isopropoxyphenyl) guanidine 在 N-甲基吡咯烷酮 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.34h， 生成 1-(4-chlorobenzyl)-3-(2-methoxycarbonylethyl)carbamoyl-4-hydroxy-6-(4-isopropoxyphenylimino)-2,3-dihydro-pyrimidine-4-one
  参考文献：
  名称：

  Heterocyclic derivative and pharmaceutical composition comprising the same

  摘要：

  本发明提供了具有P2X3和/或P2X2/3受体拮抗作用的新化合物。具有P2X3和/或P2X2/3受体拮抗作用的药物组合物包括式(I)的化合物：其中环A是取代或未取代的5至7成员环烷烃，取代或未取代的5至7成员环烯烃等；C是碳原子；-X-是-N(R16)-等；R16是氢、取代或未取代的烷基等；R7是取代或未取代的5-或6-成员杂芳基，取代或未取代的6至10成员芳基；Q1和Q2分别是碳原子或氮原子；-L-是-O-、-S-等；R6是取代或未取代的环烷基，取代或未取代的环烯基等；R2是氢、羟基等，或其药学上可接受的盐或溶剂化合物。

  公开号：

  US09212130B2
• 作为产物：
  描述：

  对异丙氧基苯胺 在 potassium hydroxide 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 6.33h， 生成 1-(4-chlorobenzyl)-3-(4-isopropoxyphenyl) guanidine
  参考文献：
  名称：

  Heterocyclic derivative and pharmaceutical composition comprising the same

  摘要：

  本发明提供了具有P2X3和/或P2X2/3受体拮抗作用的新化合物。具有P2X3和/或P2X2/3受体拮抗作用的药物组合物包括式(I)的化合物：其中环A是取代或未取代的5至7成员环烷烃，取代或未取代的5至7成员环烯烃等；C是碳原子；-X-是-N(R16)-等；R16是氢、取代或未取代的烷基等；R7是取代或未取代的5-或6-成员杂芳基，取代或未取代的6至10成员芳基；Q1和Q2分别是碳原子或氮原子；-L-是-O-、-S-等；R6是取代或未取代的环烷基，取代或未取代的环烯基等；R2是氢、羟基等，或其药学上可接受的盐或溶剂化合物。

  公开号：

  US09212130B2

文献信息

• TRIAZINE DERIVATIVE AND PHARMACEUTICAL COMPOSITION HAVING AN ANALGESIC ACTIVITY COMPRISING THE SAME
  申请人：Kai Hiroyuki

  公开号：US20130172317A1

  公开（公告）日：2013-07-04

  The present invention provides novel compounds having a P2X 3 and/or P2X 2/3 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 R h and R j are taken together to form a bond; R a and R b and/or R d and R e are taken together to form oxo or the like; R c is hydrogen, substituted or unsubstituted alkyl or the like; R f is —(CR 4a R 4b ) n —R 2 ; R 4a and R 4b are hydrogen, substituted or unsubstituted alkyl or the like; R 2 is substituted or unsubstituted cycloalkyl or the like; n is an integer of 1 to 4; —R g is —X—R 3 ; —X— is —O—, —S— or the like; R 3 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。
• 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。
• NOVEL HETEROCYCLIC DERIVATIVES AND PHARMACEUTICAL COMPOSITION CONTAINING SAME
  申请人：Shionogi & Co., Ltd.

  公开号：EP2604260B1

  公开（公告）日：2017-05-10
• EP2604595B1
  申请人：——

  公开号：EP2604595B1

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

  公开号：US20130225596A1

  公开（公告）日：2013-08-29

  The present invention provides novel compounds having a P2X 3 and/or P2X 2/3 receptor antagonistic effect. A pharmaceutical composition having a P2X 3 and/or P2X 2/3 receptor antagonistic effect comprising a compound of the formula (I): wherein ring A is substituted or unsubstituted 5 to 7-membered cycloalkane, substituted or unsubstituted 5 to 7-membered cycloalkene or the like; C is a carbon atom; —X— is —N(R 16 )— or the like; R 16 is hydrogen, substituted or unsubstituted alkyl or the like; R 7 is substituted or unsubstituted 5- or 6-membered heteroaryl, substituted or unsubstituted 6 to 10 membered aryl; Q 1 and Q 2 are each independently a carbon atom or a nitrogen atom; -L- is —O—, —S— or the like; R 6 is substituted or unsubstituted cycloalkyl, substituted or unsubstituted cycloalkenyl or the like; R 2 is hydrogen, hydroxy or the like, or its pharmaceutically acceptable salt or a solvate thereof.