2-乙氧基-6-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)吡啶 | 1310385-03-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-乙氧基-6-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)吡啶
• 英文名称: 2-Ethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• CAS: 1310385-03-5
• 化学式: C₁₃H₂₀BNO₃
• 分子量: 249.118
• InChiKey: KRJIWZKGTFCRLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.78
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  40.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  (R)-2-amino-7-(2-bromo-4-fluorophenyl)-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one 、 2-乙氧基-6-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)吡啶 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 sodium carbonate 作用下， 以 乙二醇二甲醚 为溶剂， 反应 19.0h， 生成 (R)-2-amino-7-[2-(6-ethoxy-pyridin-2-yl)-4-fluoro-phenyl]-4-methyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-5-one
  参考文献：
  名称：

  Design, Structure–Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990

  摘要：

  Utilizing structure-based drug design, a novel dihydropyridopyrimidinone series which exhibited potent Hsp90 inhibition, good pharmacokinetics upon oral administration, and an excellent pharmacokinetic/pharmacodynamic relationship in vivo was developed from a commercial hit. The exploration of this series led to the selection of NVP-HSP990 as a development candidate.

  DOI：

  10.1021/jm501107q

文献信息

• Design, Structure–Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990
  作者：Christopher M. McBride、Barry Levine、Yi Xia、Cornelia Bellamacina、Timothy Machajewski、Zhenhai Gao、Paul Renhowe、William Antonios-McCrea、Paul Barsanti、Kristin Brinner、Abran Costales、Brandon Doughan、Xiaodong Lin、Alicia Louie、Maureen McKenna、Kris Mendenhall、Daniel Poon、Alice Rico、Michael Wang、Teresa E. Williams、Tinya Abrams、Susan Fong、Thomas Hendrickson、Dachuan Lei、Julie Lin、Daniel Menezes、Nancy Pryer、Pietro Taverna、Yongjin Xu、Yasheen Zhou、Cynthia M. Shafer

  DOI：10.1021/jm501107q

  日期：2014.11.13

  Utilizing structure-based drug design, a novel dihydropyridopyrimidinone series which exhibited potent Hsp90 inhibition, good pharmacokinetics upon oral administration, and an excellent pharmacokinetic/pharmacodynamic relationship in vivo was developed from a commercial hit. The exploration of this series led to the selection of NVP-HSP990 as a development candidate.