6-butyl-3-[(6-fluoro-1.2-benzisoxazol-3-yl)methyl]-2-methyl-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}pyrimidin-4(3H)-one | 1028704-57-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6-butyl-3-[(6-fluoro-1.2-benzisoxazol-3-yl)methyl]-2-methyl-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}pyrimidin-4(3H)-one
• 英文别名: 3-[2-[4-[[4-butyl-1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• CAS: 1028704-57-5
• 化学式: C₃₂H₂₈FN₅O₄
• 分子量: 565.604
• InChiKey: ZIVHSXKHRBDNBE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  42
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  109
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  6-氟-3-甲基苯并异恶唑 、 N,N'-羰基二咪唑 、 4'-<(6-butyl-1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl><1,1'-biphenyl>-2-carbonitrile 在 N-溴代丁二酰亚胺(NBS) 、 过氧化苯甲酰 、 sodium hydride 、 盐酸羟胺 、 碳酸氢钠 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 四氯化碳 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 以25%的产率得到6-butyl-3-[(6-fluoro-1.2-benzisoxazol-3-yl)methyl]-2-methyl-5-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}pyrimidin-4(3H)-one
  参考文献：
  名称：

  WO2008/62905

  摘要：

  公开号：

文献信息

• HETEROMONOCYCLIC COMPOUND AND USE THEREOF
  申请人：Kuroita Takanobu

  公开号：US20080207654A1

  公开（公告）日：2008-08-28

  A compound represented by the formula (I): wherein R1 is an oxo group, ═N—R or the like; a group represented by the formula: is a group represented by the formula: R2 is a group represented by the formula: R3 and R4 are each H, or C1-C6 alkyl, C3-C6 cycloalkyl, C1-C6 alkoxy, C1-C6 alkylamino, di(C1-C6)alkylamino or C1-C6 alkylthio, each of which is optionally substituted; and R5 is H, or C1-C6 alkyl, C2-C6 alkenyl, cyclic group, each of which is optionally substituted, —CO—R8 or —O—R8′, or a salt thereof. The compound of the present invention is useful as a drug for the prophylaxis or treatment of circulatory diseases, metabolic diseases and/or central nervous system diseases.

  化合物的化学式为(I)，其中R1为氧代基，═N—R或类似基团；式中的基团表示为：其中R2为式中的基团；R3和R4分别为H，或C1-C6烷基，C3-C6环烷基，C1-C6烷氧基，C1-C6烷基氨基，二(C1-C6)烷基氨基或C1-C6烷基硫基，每个基团均可选地被取代；R5为H，或C1-C6烷基，C2-C6烯基，环状基团，每个基团均可选地被取代，—CO—R8或—O—R8′，或其盐。本发明的化合物可用作预防或治疗循环系统疾病、代谢性疾病和/或中枢神经系统疾病的药物。
• Heteromonocyclic compound and use thereof
  申请人：Takeda Pharmaceutical Company Limited

  公开号：EP2256115A1

  公开（公告）日：2010-12-01

  A compound represented by the formula (I): wherein R1 is an oxo group, =N-R or the like; a group represented by the formula: is a group represented by the formula: R2 is a group represented by the formula: R3 and R4 are each H, or C1-C6 alkyl, C3-C6 cycloalkyl, C1-C6 alkoxy, C1-C6 alkylamino, di(C1-C6)alkylamino or C1-C6 alkylthio, each of which is optionally substituted; and R5 is H, or C1-C6 alkyl, C2-C6 alkenyl, cyclic group, each of which is optionally substituted, -CO-R8 or -O-R8', or a salt thereof. The compound of the present invention is useful as a drug for the prophylaxis or treatment of circulatory diseases, metabolic diseases and/or central nervous system diseases.

  式 (I) 所代表的化合物： 其中 R1 是氧代基团、=N-R 或类似基团；由式（I）代表的基团： 是由式(I)代表的基团 R2 是由式......表示的基团： R3和R4各自为H，或C1-C6烷基、C3-C6环烷基、C1-C6烷氧基、C1-C6烷基氨基、二(C1-C6)烷基氨基或C1-C6烷硫基，其中每个基团任选被取代；R5为H，或C1-C6烷基、C2-C6烯基、环状基团，其中每个基团任选被取代，-CO-R8或-O-R8'，或其盐。本发明的化合物可用作预防或治疗循环系统疾病、代谢疾病和/或中枢神经系统疾病的药物。
• US7803940B2
  申请人：——

  公开号：US7803940B2

  公开（公告）日：2010-09-28
• US7998968B2
  申请人：——

  公开号：US7998968B2

  公开（公告）日：2011-08-16
• [EN] CRYSTALLINE COMPOUND<br/>[FR] COMPOSÉ CRISTALLIN
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2009133970A1

  公开（公告）日：2009-11-05

  A crystalline compound represented by the formula (I): wherein R1 is an oxo group, =N-R or the like; a group represented by the formula: is a group represented by the formula: R2 is a group represented by the formula: R3 and R4 are each H, or C1-C6 alkyl, C3-C6 cycloalkyl, C1-C6 alkoxy, C1-C6 alkylamino, di(C1-C6)alkylamino or C1-C6 alkylthio, each of which is optionally substituted; and R5 is H, or C1-C6 alkyl, C2-C6 alkenyl, cyclic group, each of which is optionally substituted, -CO-R8 or -O-R8', or a salt thereof. The compound of the present invention is useful as a drug for the prophylaxis or treatment of cardiovascular diseases, metabolic diseases and/or central nervous system diseases.