Name: Linagliptin Methyldimer
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT218844939
Cas No:1418133-47-7
常用名:Linagliptin Methyldimer
别名:利格列汀甲基二聚体
IUPAC:8-[(3R)-3-aminopiperidin-1-yl]-1-[(4-{[2-({8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)quinazolin-4-yl]methyl}-4-methyl-1,4-dihydroquinazolin-2-yl)methyl]-7-(but-2-yn-1-yl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC:8-[(3R)-3-aminopiperidin-1-yl]-1-[(4-{[2-({8-[(3R)-3-aminopiperidin-1-yl]-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}methyl)quinazolin-4-yl]methyl}-4-methyl-1,4-dihydroquinazolin-2-yl)methyl]-7-(but-2-yn-1-yl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI key:CEWRYIAJQLCIAT-BZDWUGKRSA-N

分子式:C50H56N16O4
分子量:945.106
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC#CCn1c(nc2n(C)c(=O)n(CC3=NC(C)(Cc4nc(Cn5c(=O)n(C)c6nc(N7CCC[C@@H](N)C7)n(CC#CC)c6c5=O)nc5ccccc45)c4ccccc4N3)c(=O)c12)N1CCC[C@@H](N)C1
SMILES:CC#CCn1c(nc2n(C)c(=O)n(CC3=NC(C)(Cc4nc(Cn5c(=O)n(C)c6nc(N7CCC[C@@H](N)C7)n(CC#CC)c6c5=O)nc5ccccc45)c4ccccc4N3)c(=O)c12)N1CCC[C@@H](N)C1

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