1-methyl-6-(6-methyl-pyridin-2-yl-ethynyl)-1H-benzimidazole | 428817-56-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-methyl-6-(6-methyl-pyridin-2-yl-ethynyl)-1H-benzimidazole
• 英文别名: 1-Methyl-6-[2-(6-methylpyridin-2-yl)ethynyl]benzimidazole
• CAS: 428817-56-5
• 化学式: C₁₆H₁₃N₃
• 分子量: 247.299
• InChiKey: KQJCOISXGJJONK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-methyl-6-(6-methyl-pyridin-2-yl-ethynyl)-1H-benzimidazole 生成 6-[5-(6-Methylpyridin-2-yl)-1H-[1,2,3]triazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine 、 1-Methyl-6-[5-(6-methyl-pyridin-2-yl)-2H-[1,2,3]triazol-4-yl]-1H-benzimidazole
  参考文献：
  名称：

  Pyridyl-substituted triazoles as tgf inhibitors

  摘要：

  式（I）的吡啶基取代三唑化合物 其中R 1 是萘基或苯基，可选地取代为来自卤素、—O—C 1-6 烷基、—S—C 1-6 烷基、C 1-6 烷基、C 1-6 卤代烷基、—O—(CH 2 ) n -苯基、—S—(CH 2 ) n -苯基、氰基、苯基和CO 2 R的一种或多种取代基，其中R为氢或C 1-6 烷基，n为0、1、2或3；或R 1 是与含有5-7个成员的芳香或非芳香环的苯基融合的苯基，其中所述环可选地包含最多三个异原子，独立选择自N、O和S，N可能进一步可选地被C 1-6 烷基取代； R 2 为H、C 1-6 烷基、C 1-6 烷氧基、苯基、NH(CH 2 ) n -苯基、NH—C 1-6 烷基、卤素、氰基、硝基、CONHR和SO 2 NHR； X 1 、X 2 和X 3 中的两个为N，另一个为NR 3 ，其中R 3 为氢、C 1-6 烷基、C 3-7 环烷基、—(CH 2 ) p —CN、—(CH 2 ) p —CO 2 H、—(CH 2 ) p —CONHR 4 R 5 、—(CH 2 ) p COR 4 、—(CH 2 ) q (OR 6 ) 2 、—(CH 2 ) p OR 4 、—(CH 2 ) q —CH═CH—CN、—(CH 2 ) q —CH═CH—CO 2 H、—(CH 2 ) p —CH═CH—CONHR 4 R 5 、(CH 2 ) p NHCOR 7或(CH 2 ) p NR 8 R 9 ； R 4 和R 5 独立地为氢或C 1-6 烷基； R 6 为C 1-6 烷基； R 7 为C 1-7 烷基，或可选地取代的芳基、杂环芳基、芳基C 1-6 烷基或杂环芳基C 1-6 烷基； R 8 和R 9 独立地选择自氢、C 1-6 烷基、芳基和芳基C 1-6 烷基； p为0-4；和 q为1-4。 以及其盐和溶剂化合物，公开了它们的制备方法、含有它们的药物组合物以及它们在医学中的用途。

  公开号：

  US20040152738A1

文献信息

• PYRIDYL-SUBSTITUTED TRIAZOLES AS TGF INHIBITORS
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：EP1335916A1

  公开（公告）日：2003-08-20
• [EN] PYRIDYL-SUBSTITUTED TRIAZOLES AS TGF INHIBITORS<br/>[FR] TRIAZOLES SUBSTITUES PAR PYRIDYLE UTILISES EN TANT QU'INHIBITEURS DU TGF
  申请人：SMITHKLINE BEECHAM CORP

  公开号：WO2002040476A1

  公开（公告）日：2002-05-23

  Pyridyl substituted triazoles of formula (I): wherein R1 is naphthyl or phenyl optionally substituted with one or more substituents selected from the group consisting of halo, -O-C1-6alkyl, -S-C1-6alkyl, C1-6alkyl, C1-6haloalkyl, -O-(CH2)n-Ph, -S-(CH2)n-Ph, cyano, phenyl, and CO2R, wherein R is hydrogen or C1-6alkyl, and n is 0, 1, 2 or 3, or R1 is phenyl fused with an aromatic or non-aromatic cyclic ring of 5-7 members wherein said cyclic ring optionally contains up to three heteroatoms, independently selected from N, O and S, and N may be further optionally substituted by C1-6alkyl; R2 is H, C1-6alkyl, C1-6alkoxy, phenyl, NH(CH2)n-Ph, NH-C1-6alkyl, halo, CN, NO2, CONHR and SO2NHR; two of X1, X2 and X3 are N and the other is NR3 wherein R3 is hydrogen, C1-6alkyl, C3-7cycloalkyl, -(CH2)p-CN, -(CH2)p-CO2H, -(CH2)p-CONHR4R5, -(CH2)pCOR4, -(CH2)q(OR6)2, -(CH2)pOR4,-CH=CH-CN, -(CH2)q-CH=CH-CO2H, -(CH2)p-CH=CH-CONHR4R5, (CH2)pNHCOR7 or (CH2)pNR8R9; R4 and R5 are independetly hydrogen or C1-6alkyl; R6 is C1-6alkyl; R7 is C1-7alkyl, or optionally substituted aryl, heteroaryl, arylC1-6alkyl or heteroarylC1-6alkyl; R8 and R9 are independently selected from hydrogen, C1-6alkyl, aryl and arylC1-6alkyl; p is 0-4; and q is 1-4. And salts and solvates thereof, are disclosed, as are methods for their prepartion pharmaceutical compositons containing them and their use in medicine.
• Pyridyl-substituted triazoles as tgf inhibitors
  申请人：——

  公开号：US20040152738A1

  公开（公告）日：2004-08-05

  Pyridyl substituted triazoles of formula (I) 1 wherein R 1 is naphthyl or phenyl optionally substituted with one or more substituents selected from the group consisting of halo, —O—C 1-6 alkyl, —S—C 1-6 alkyl, C 1-6 alkyl, C 1-6 haloalkyl, —O—(CH 2 ) n -Ph, —S—(CH 2 ) n -Ph, cyano, phenyl, and CO 2 R, wherein R is hydrogen or C 1-6 alkyl, and n is 0, 1, 2 or 3; or R 1 is phenyl fused with an aromatic or non-aromatic cyclic ring of 5-7 members wherein said cyclic ring optionally contains up to three heteroatoms, independently selected from N, O and S, and N may be further optionally substituted by C 1-6 alkyl; R 2 is H, C 1-6 alkyl, C 1-6 alkoxy, phenyl, NH(CH 2 ) n -Ph, NH—C 1-6 alkyl, halo, CN, NO 2 , CONHR and SO 2 NHR; two of X 1 , X 2 and X 3 are N and the other is NR 3 wherein R 3 is hydrogen, C 1-6 alkyl, C 3-7 cycloalkyl, —(CH 2 ) p —CN, —(CH 2 ) p —CO 2 H, —(CH 2 ) p —CONHR 4 R 5 , —(CH 2 ) p COR 4 , —(CH 2 ) q (OR 6 ) 2 , —(CH 2 ) p OR 4 , —(CH 2 ) q —CH═CH—CN, —(CH 2 ) q —CH═CH—CO 2 H, —(CH 2 ) p —CH═CH—CONHR 4 R 5 , (CH 2 ) p NHCOR 7 or (CH 2 ) p NR 8 R 9 ; R 4 and R 5 are independently hydrogen or C 1-6 alkyl; R 6 is C 1-6 alkyl; R 7 is C 1-7 alkyl, or optionally substituted aryl, heteroaryl, arylC 1-6 alkyl or heteroarylC 1-6 alkyl; R 8 and R 9 are independently selected from hydrogen, C 1-6 alkyl, aryl and arylC 1-6 alkyl; p is 04; and q is 1-4. and salts and solvates thereof, are disclosed, as are methods for their preparation, pharmaceutical compositions containing them and their use in medicine.

  式（I）的吡啶基取代三唑化合物 其中R 1 是萘基或苯基，可选地取代为来自卤素、—O—C 1-6 烷基、—S—C 1-6 烷基、C 1-6 烷基、C 1-6 卤代烷基、—O—(CH 2 ) n -苯基、—S—(CH 2 ) n -苯基、氰基、苯基和CO 2 R的一种或多种取代基，其中R为氢或C 1-6 烷基，n为0、1、2或3；或R 1 是与含有5-7个成员的芳香或非芳香环的苯基融合的苯基，其中所述环可选地包含最多三个异原子，独立选择自N、O和S，N可能进一步可选地被C 1-6 烷基取代； R 2 为H、C 1-6 烷基、C 1-6 烷氧基、苯基、NH(CH 2 ) n -苯基、NH—C 1-6 烷基、卤素、氰基、硝基、CONHR和SO 2 NHR； X 1 、X 2 和X 3 中的两个为N，另一个为NR 3 ，其中R 3 为氢、C 1-6 烷基、C 3-7 环烷基、—(CH 2 ) p —CN、—(CH 2 ) p —CO 2 H、—(CH 2 ) p —CONHR 4 R 5 、—(CH 2 ) p COR 4 、—(CH 2 ) q (OR 6 ) 2 、—(CH 2 ) p OR 4 、—(CH 2 ) q —CH═CH—CN、—(CH 2 ) q —CH═CH—CO 2 H、—(CH 2 ) p —CH═CH—CONHR 4 R 5 、(CH 2 ) p NHCOR 7或(CH 2 ) p NR 8 R 9 ； R 4 和R 5 独立地为氢或C 1-6 烷基； R 6 为C 1-6 烷基； R 7 为C 1-7 烷基，或可选地取代的芳基、杂环芳基、芳基C 1-6 烷基或杂环芳基C 1-6 烷基； R 8 和R 9 独立地选择自氢、C 1-6 烷基、芳基和芳基C 1-6 烷基； p为0-4；和 q为1-4。 以及其盐和溶剂化合物，公开了它们的制备方法、含有它们的药物组合物以及它们在医学中的用途。