1-(4-fluorophenyl)-9-methyl-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one hydrochloride | 852854-52-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 1-(4-fluorophenyl)-9-methyl-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one hydrochloride
• 英文别名: 1-(4-fluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
• CAS: 852854-52-5
• 化学式: C₁₂H₉FN₄OS*ClH
• 分子量: 312.755
• InChiKey: SBGNYQROBKPUSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.97
• 重原子数：
  20
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  82.2
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(4-fluorophenyl)-9-methyl-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one hydrochloride 在 三氯氧磷 作用下， 反应 40.0h， 生成 2-chloro-1-(4-fIuorophenyl)-9-methyl-1,9-dihydro-6H-purin-6-one
  参考文献：
  名称：

  WO2008/66664

  摘要：

  公开号：
• 作为产物：
  描述：

  1-(4-fluorophenyl)-9-methyl-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one 在 盐酸 作用下， 生成 1-(4-fluorophenyl)-9-methyl-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one hydrochloride
  参考文献：
  名称：

  WO2008/66664

  摘要：

  公开号：

文献信息

• 2,3-Substituted fused bicyclic pyrimidin-4(3H)-ones which modulating the function of the vanilloid -1 receptor (VR1)
  申请人：Bayliss Tracy

  公开号：US20090233947A1

  公开（公告）日：2009-09-17

  Compounds of formula (I) which are useful as therapeutic compounds, particularly in the treatment of pain and other conditions ameliorated by the modulation of the function of the vanilloid-1 receptor (VR1, also known as TRPV1).

  公式（I）的化合物可用作治疗化合物，特别是在治疗疼痛和其他通过调节vanilloid-1受体（VR1，也称为TRPV1）功能得到改善的疾病方面。
• CIS-CYCLOHEXYL SUBSTITUTED PYRIMIDINONE DERIVATIVES
  申请人：Blum Charles A.

  公开号：US20100008866A1

  公开（公告）日：2010-01-14

  Cis-cyclohexyl substituted pyrimidinone derivatives are provided, of the Formula: wherein variables are as described herein. Such compounds are ligands that may be used to modulate specific receptor activity in vivo or in vitro, and are particularly useful in the treatment of conditions associated with pathological receptor activation in humans, domesticated companion animals and livestock animals. Pharmaceutical compositions and methods for using such compounds to treat such disorders are provided, as are methods for using such ligands for receptor localization studies.

  本文提供了Cis-环己基取代嘧啶酮衍生物，其化学式为：其中变量如本文所述。这些化合物是配体，可用于体内或体外调节特定受体的活性，并且在治疗与人类、家养伴侣动物和家畜动物的病理受体激活相关的情况方面特别有用。本文还提供了用于治疗此类疾病的制药组合物和方法，以及用于受体定位研究的配体的使用方法。
• 2-phenoxy pyrimidinone analogues
  申请人：Bakthavatchalam Rajagopal

  公开号：US20090069347A1

  公开（公告）日：2009-03-12

  2-Phenoxy pyrimidinone analogues are provided, of the Formula: wherein variables are as described herein. Such compounds are ligands that may be used to modulate specific receptor activity in vivo or in vitro, and are particularly useful in the treatment of conditions associated with pathological receptor activation in humans, domesticated companion animals and livestock animals. Pharmaceutical compositions and methods for using such compounds to treat such disorders are provided, as are methods for using such ligands for receptor localization studies.

  本发明提供了2-苯氧基嘧啶酮类似物，其化学式如下：其中变量如本文所述。这些化合物是配体，可用于体内或体外调节特定受体活性，并在治疗与人类、家畜伴侣动物和家畜动物的病理性受体激活相关的疾病方面特别有用。还提供了制备这样的化合物的制药组合物和使用这样的化合物治疗这些疾病的方法，以及使用这样的配体进行受体定位研究的方法。
• 2,3-Substituted Fused Pyrimidin -4 (3H)-Ones as VR1 Antagonists
  申请人：Bayliss Tracy

  公开号：US20110152242A1

  公开（公告）日：2011-06-23

  A compound of formula (I), wherein W is formula (1); A is a benzene ring, a fÊve-membered heteroaromatic ring containing 1, 2 or 3 heteroatoms independently chosen from O, N and S, providing that no more than one O or S atom is present, or a six-membered heteroaromatic ring containing 1, 2 or 3 N atoms; n is zero, one, two or three; when n is zero or one, V is CH 2 ; when n is two or three, V is CH 2 , O or NR 5 ; when V is CH2, the bond formed by V and an adjacent carbon ring atom is optionally fused to a phenyl ring, a five-membered heteroaromatic ring containing 1, 2 or 3 heteroatoms independently chosen from O, N and S, providing that no more than one O or S is present, or a six-membered heteroaromatic ring containing 1, 2 or 3 N atoms; the ring being optionally substituted by one or more R 1 groups; and R 7 and R 8 are independently hydrogen, hydroxy, halogen or C 1-4 alkyl; Z is a phenyl ring, a five-membered heteroaromatic ring containing one, two, three or four heteroatoms independently chosen from O, N or S, at most one heteroatom being O or S, or a six-membered heteroaromatic ring containing one, two or three N atoms, optionally substituted by one or more groups chosen from halogen, hydroxy, cyano, nitro, NR 2 R 3 or S(O) r NR 2 R 3 where NR 2 R 3 is as defined above, C 1-6 alkyl, C 2-6 alkenyl, C 2-6 alkynyl, haloC 1-6 alkyl, C 1-6 alkoxy, haloC 1-6 alkoxy, C 1-6 alkylthio, haloC 1-6 alkylthio, C 3-7 cycloalkyl, hydroxyC 1-6 alkyl, a five-membered heteroaromatic ring containing 1, 2 or 3 heteroatoms independently chosen from O, N and S, providing that no more than one O or S atom is present, or a six-membered heteroaromatic ring containing 1, 2 or 3 N atoms; or a pharmaceutically acceptable salt or N-oxide thereof; pharmaceutical compositions comprising them; the compounds for use in methods of treatment; and use of the compounds for manufacturing medicaments for treating pain as VR1 antagonists, including conditions such as depression, GERD, itch and urinary incontinence.

  化合物的公式为(I)，其中W的公式为(1)；A是苯环、含有1、2或3个杂原子（独立地选择O、N和S），但不超过1个O或S原子的五元杂环芳香环，或含有1、2或3个N原子的六元杂环芳香环；n为零、一、二或三；当n为零或一时，V为CH2；当n为二或三时，V为CH2、O或NR5；当V为CH2时，由V和相邻的碳环原子形成的键可选择地与苯环、含有1、2或3个杂原子（独立地选择O、N和S），但不超过1个O或S的五元杂环芳香环，或含有1、2或3个N原子的六元杂环芳香环融合；该环可选择地被一个或多个R1基取代；R7和R8独立地为氢、羟基、卤素或C1-4烷基；Z为苯环、含有1、2、3或4个杂原子（独立地选择O、N或S，最多一个杂原子为O或S）的五元杂环芳香环，或含有1、2或3个N原子的六元杂环芳香环，可选择地被一个或多个从卤素、羟基、氰基、硝基、NR2R3或S(O)rNR2R3（其中NR2R3如上所定义）、C1-6烷基、C2-6烯基、C2-6炔基、卤代C1-6烷基、C1-6烷氧基、卤代C1-6烷氧基、C1-6烷基硫基、卤代C1-6烷基硫基、C3-7环烷基、羟基C1-6烷基、含有1、2或3个杂原子（独立地选择O、N和S），但不超过1个O或S原子的五元杂环芳香环，或含有1、2或3个N原子的六元杂环芳香环取代的基团选择地取代；或其药学上可接受的盐或N-氧化物；包含它们的制药组合物；该化合物用于治疗的方法；以及将该化合物用于制造用于治疗疼痛的药物，作为VR1拮抗剂，包括抑郁症、GERD、瘙痒和尿失禁等情况。
• 2-PHENOXY PYRIMIDINONE ANALOGUES
  申请人：Bakthavatchalam Rajagopal

  公开号：US20120208829A1

  公开（公告）日：2012-08-16

  2-Phenoxy pyrimidinone analogues are provided, of the Formula: wherein variables are as described herein. Such compounds are ligands that may be used to modulate specific receptor activity in vivo or in vitro, and are particularly useful in the treatment of conditions associated with pathological receptor activation in humans, domesticated companion animals and livestock animals. Pharmaceutical compositions and methods for using such compounds to treat such disorders are provided, as are methods for using such ligands for receptor localization studies.

  提供了2-苯氧基嘧啶酮类似物，其化学式如下： 其中变量如本文所述。这些化合物是配体，可用于体内或体外调节特定受体活性，并在治疗与人类、家养伴侣动物和家畜动物中的病理性受体激活相关的疾病方面特别有用。还提供了用于治疗此类疾病的制药组合物和方法，以及用于受体定位研究的该类配体的方法。