4'-{[5-[4-(2-{[tert-butyl(dimethyl)silyl]oxy}-1,1-dimethylethoxy)phenyl]-4-methyl-6-oxo-2-propylpyrimidin-1(6H)-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile | 1028747-49-0

• 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: 4'-{[5-[4-(2-{[tert-butyl(dimethyl)silyl]oxy}-1,1-dimethylethoxy)phenyl]-4-methyl-6-oxo-2-propylpyrimidin-1(6H)-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile
• 英文别名: 2-[4-[[5-[4-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]oxyphenyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]-3-fluorophenyl]benzonitrile
• CAS: 1028747-49-0
• 化学式: C₃₈H₄₆FN₃O₃Si
• 分子量: 639.885
• InChiKey: SETUHNFRZHDHPT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.08
• 重原子数：
  46
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  74.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4'-{[5-[4-(2-{[tert-butyl(dimethyl)silyl]oxy}-1,1-dimethylethoxy)phenyl]-4-methyl-6-oxo-2-propylpyrimidin-1(6H)-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile 、 N,N'-羰基二咪唑 在 盐酸羟胺 、 碳酸氢钠 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 四丁基氟化铵 作用下， 以 二甲基亚砜 、 四氢呋喃 为溶剂， 反应 17.5h， 以68%的产率得到3-{[3-fluoro-2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl}-5-[4-(2-hydroxy-1,1-dimethylethoxy)phenyl]-6-methyl-2-propylpyrimidin-4(3H)-one
  参考文献：
  名称：

  WO2008/62905

  摘要：

  公开号：
• 作为产物：
  描述：

  4'-[(5-bromo-4-methyl-6-oxo-2-propylpyrimidin-1(6H)-yl)methyl]-3'-fluorobiphenyl-2-carbonitrile 、 [4-(2-{[Tert-butyl(dimethyl)silyl]oxy}-1,1-dimethylethoxy)phenyl]boronic acid 、 Dicaesio carbonate 、 1,4-二氧六环 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 水 、 Brine 、 magnesium sulfate 、 silica gel 作用下， 以 乙酸乙酯 为溶剂， 反应 12.0h， 以to give the title compound as a colorless amorphous solid (0.76 g, 89%)的产率得到4'-{[5-[4-(2-{[tert-butyl(dimethyl)silyl]oxy}-1,1-dimethylethoxy)phenyl]-4-methyl-6-oxo-2-propylpyrimidin-1(6H)-yl]methyl}-3'-fluorobiphenyl-2-carbonitrile
  参考文献：
  名称：

  HETEROMONOCYCLIC COMPOUND AND USE THEREOF

  摘要：

  一种化合物由式(I)表示，其中R1为氧代基、═N—R或类似基团；式中的基团为：其中R2为式中表示的基团；R3和R4各自为H、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，每个基团均可选择性地被取代；而R5为H、C1-C6烷基、C2-C6烯基、环状基团，每个基团均可选择性地被取代，或为—CO—R8或—O—R8′；或其盐。本发明的化合物可用作预防或治疗心血管疾病、代谢性疾病和/或中枢神经系统疾病的药物。

  公开号：

  US20110112120A9

文献信息

• Substituted pyrimidines and [1,2, 4] triazoles and the use thereof for treating prophylaxis, cardiovascular diseases, metabolic diseases and/or central nervous system diseases
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07998968B2

  公开（公告）日：2011-08-16

  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. For example, the compound may be substituted pyrimidines and pharmaceutical compositions of the formula (I) where X=—CR3; X1=—CR2 or —NR2; and X2=—CR5 or —NR5. 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.

  化合物的化学式为(I)：其中R1是氧代基，═N—R或类似的基团；由式子表示的基团：是由式子表示的基团：R2是由式子表示的基团：R3和R4分别是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，每个基团都可以选择性地被取代；而R5是H，或C1-C6烷基，C2-C6烯基，环状基团，每个基团都可以选择性地被取代，—CO—R8或—O—R8′，或其盐。例如，该化合物可以是取代的嘧啶，并且具有化学式(I)的制药组合物，其中X=—CR3；X1=—CR2或—NR2；X2=—CR5或—NR5。本发明的化合物可用作预防或治疗心血管疾病、代谢性疾病和/或中枢神经系统疾病的药物。
• Heteromonocyclic compound or a salt thereof having strong antihypertensive action, insulin sensitizing activity and the like production thereof and use thereof for prophylaxis or treatment of cardiovascular diseases, metabolic diseases and/or central nervous system diseases
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US07803940B2

  公开（公告）日：2010-09-28

  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 cardiovascular diseases, metabolic diseases and/or central nervous system diseases.

  化合物的化学式为(I)，其中R1代表氧代基，═N—R或类似基团；式中代表的基团为：R2代表式中代表的基团；R3和R4分别代表氢、C1-C6烷基、C3-C6环烷基、C1-C6烷氧基、C1-C6烷基氨基、双(C1-C6)烷基氨基或C1-C6烷基硫基，每个基团都可以选择性地被取代；R5代表氢、C1-C6烷基、C2-C6烯基、环状基团，每个基团都可以选择性地被取代，—CO—R8或—O—R8′，或其盐。本发明的化合物可用作预防或治疗心血管疾病、代谢性疾病和/或中枢神经系统疾病的药物。
• WO2008/62905
  申请人：——

  公开号：——

  公开（公告）日：——
• 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。