4-(4-aminophenyl)-N-cyano-N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboximidamide | 1092543-06-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-(4-aminophenyl)-N-cyano-N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboximidamide
• CAS: 1092543-06-0
• 化学式: C₂₃H₂₇Cl₂N₇
• 分子量: 472.42
• InChiKey: XVRSXQMDBAMKHU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  83.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-甲基联苯-3-羧酸 、 4-(4-aminophenyl)-N-cyano-N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboximidamide 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 N-[4-[4-[N-cyano-N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]carbamimidoyl]piperazin-1-yl]phenyl]-3-(2-methylphenyl)benzamide
  参考文献：
  名称：

  WO2008/148851

  摘要：

  公开号：
• 作为产物：
  描述：

  2,6-dichloro-4-(chloromethyl)-benzenamine hydrochloride 在 platinum on carbon 噻吩 、 氢气 、 sodium hydride 作用下， 以 四氢呋喃 、 异丙醚 、 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 2.42h， 生成 4-(4-aminophenyl)-N-cyano-N'-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboximidamide
  参考文献：
  名称：

  WO2008/148851

  摘要：

  公开号：

文献信息

• PIPERIDINE/PIPERAZINE DERIVATIVES
  申请人：Bongartz Jean-Pierre Andre Marc

  公开号：US20100184776A1

  公开（公告）日：2010-07-22

  The invention relates to a DGAT inhibitor of formula (I) including any stereochemically isomeric form thereof, wherein A represents CH or N; X represents O or NR x ; the dotted line represents an optional bond in case A represents a carbon atom; Y represents a direct bond; —NR x —C(═O)—; —C(═O)—NR x —; —NR x —C(═O)—Z—; —NR x —C(═O)—Z—NR y —; —NR x —C(═O)—Z—NR y —C(═O)—; —NR x —C(═O)—Z—NR y —C(═O)—O—; —NR x —C(═O)—Z—O—; —NR x —C(═O)—Z—O—C(═O)—; —NR x —C(═O)—Z—C(═O)—; —NR x —C(═O)—Z—C(═O)—O—; —NR x —C(═O)—O—Z—C(═O)—; —NR x —C(═O)—O—Z—C(═O)—O—; —NR x —C(═O)—O—Z—O—C(═O)—; —NR x —C(═O)—Z—C(═O)—NR y —; —NR x —C(═O)—Z—NR y —C(═O)—NR y —; —C(═O)—Z—; —C(═O)—Z—O—; —C(═O)—NR x —Z—; —C(═O)—NR x —Z—O—; —C(═O)—NR x —Z—C(═O)—O—; —C(═O)—NR x —Z—O—C(═O)—; —C(═O)—NR x —O—Z—; —C(═O)—NR x —Z—NR y —; —C(═O)—NR x —Z—NR y —C(═O)—; —C(═O)—NR x —Z—NR y —C(═O)—O—; R 1 represents optionally substituted C 1-12 alkyl; C 2-6 alkenyl; C 2-6 alkynyl; C 3-6 cycloalkyl; aryl 1 ; aryl 1 C 1-6 alkyl; Het 1 ; or Het 1 C 1-6 alkyl; provided that when Y represents —NR x —C(═O)—Z—; —NR x —C(═O)—Z—NR y ; —NR x —C(═O)—Z—C(═O)—NR y —; —C(═O)—Z—; —NR x —C(═O)—Z—NR y —C(═O)—NR y —; —C(═O)—NR x —Z—; —C(═O)—NR x —O—Z—; or —C(═O)—NR x —Z—NR y —; then R 1 may also represent hydrogen; R 2 and R 3 each independently represent hydrogen; hydroxyl; carboxyl; halo; C 1-6 alkyl; polyhaloC 1-6 alkyl; C 1-6 alkyloxyoptionally substituted with C 1-4 alkyloxy; C 1-6 alkylthio; polyhaloC 1-6 alkyloxy; C 1-6 alkyloxycarbonyl; cyano; aminocarbonyl; mono- or di(C 1-4 alkyl)aminocarbonyl; C 1-6 alkylcarbonyl; nitro; amino; mono- or di(C 1-4 alkyl)amino; —S(═O)p-C 1-4 alkyl; R 4 represents hydrogen; hydroxyl; carboxyl; halo; C 1-6 alkyl; polyhaloC 1-6 alkyl; optionally substituted C 1-6 alkyloxy; C 1-6 alkylthio; polyhalo-C 1-6 alkyloxy; C 1-6 alkyloxycarbonyl wherein C 1-6 alkyl may optionally be substituted; cyano; C 1-6 alkylcarbonyl; nitro; amino; mono- or di(C 1-4 alkyl)amino; C 1-4 alkylcarbonylamino; —S(═O)p-C 1-4 alkyl; R 6 R 5 N—C(═O)—; R 6 R 5 N—C 1-6 alkyl; C 3-6 cycloalkyl aryl; aryloxy; arylC 1-4 alkyl; aryl-C(═O)—C 1-4 alkyl; aryl-C(═O)—; Het; HetC 1-4 alkyl; Het-C(═O)—C 1-4 alkyl; Het-C(═O)—; Het-O—; R 9 represents hydrogen, halo, C 1-4 alkyl, C 1-4 alkyl substituted with hydroxyl; a N-oxide thereof, a pharmaceutically acceptable salt thereof or a solvate thereof. The invention further relates to methods for preparing such compounds, pharmaceutical compositions comprising said compounds as well as the use as a medicine of said compounds.
• US8633197B2
  申请人：——

  公开号：US8633197B2

  公开（公告）日：2014-01-21