Name: ABT-046
Rating: 5 (10 reviews)

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sdf 文件

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HIT ID:HIT212667232
Cas No:1031336-60-3
常用名:ABT-046
别名:ABT046
IUPAC:2-[(1r,4r)-4-(4-{7-aminopyrazolo[1,5-a]pyrimidin-6-yl}phenyl)cyclohexyl]acetic acid
IUPAC:2-[(1r,4r)-4-(4-{7-aminopyrazolo[1,5-a]pyrimidin-6-yl}phenyl)cyclohexyl]acetic acid
InChI key:BWUXSHHOKODNAK-HDJSIYSDSA-N

分子式:C20H22N4O2
分子量:350.422
氢键供体数 (HBD):2
氢键受体数 (HBA):5
LogP:3.0868983
SMILES:Nc1c(cnc2ccnn12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |wU:16.18,wD:19.22,(6.12,3.85,;6.12,2.31,;7.45,1.54,;7.45,,;6.12,-.77,;4.79,,;3.32,-.48,;2.42,.77,;3.32,2.02,;4.79,1.54,;8.79,2.31,;8.79,3.85,;10.12,4.62,;11.46,3.85,;11.46,2.31,;10.12,1.54,;12.79,4.62,;12.79,6.16,;14.12,6.93,;15.46,6.16,;16.79,6.93,;18.12,6.16,;19.46,6.93,;18.12,4.62,;15.46,4.62,;14.12,3.85,)|
SMILES:Nc1c(cnc2ccnn12)-c1ccc(cc1)[C@H]1CC[C@H](CC(O)=O)CC1 |wU:16.18,wD:19.22,(6.12,3.85,;6.12,2.31,;7.45,1.54,;7.45,,;6.12,-.77,;4.79,,;3.32,-.48,;2.42,.77,;3.32,2.02,;4.79,1.54,;8.79,2.31,;8.79,3.85,;10.12,4.62,;11.46,3.85,;11.46,2.31,;10.12,1.54,;12.79,4.62,;12.79,6.16,;14.12,6.93,;15.46,6.16,;16.79,6.93,;18.12,6.16,;19.46,6.93,;18.12,4.62,;15.46,4.62,;14.12,3.85,)|

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