Name: AS2521780
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214314914
Cas No:1214726-89-2
常用名:AS2521780
IUPAC:2-({[2-(methylsulfanyl)pyridin-3-yl]methyl}amino)-4-({[4-({[(1r,4r)-4-hydroxycyclohexyl]methyl}amino)adamantan-1-yl]methyl}amino)pyrimidine-5-carbonitrile
IUPAC:2-({[2-(methylsulfanyl)pyridin-3-yl]methyl}amino)-4-({[4-({[(1r,4r)-4-hydroxycyclohexyl]methyl}amino)adamantan-1-yl]methyl}amino)pyrimidine-5-carbonitrile
InChI key:YMYFRDZTZVZUPF-MNJXXUMNSA-N

分子式:C30H41N7OS
分子量:547.77
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |wU:31.33,wD:28.29,(5.59,-13.29,;5.26,-11.78,;6.4,-10.75,;7.87,-11.21,;9,-10.18,;8.67,-8.67,;7.21,-8.2,;6.07,-9.24,;4.6,-8.77,;3.46,-9.81,;2,-9.34,;.86,-10.38,;-.61,-9.91,;-.94,-8.41,;-2.41,-7.94,;-3.87,-7.47,;.2,-7.37,;-.13,-5.87,;1.05,-4.8,;1.59,-3.1,;1.59,-1.7,;2.43,-.23,;3.8,-.92,;3.8,-2.32,;2.96,-3.79,;2.43,-3.02,;2.81,-4.84,;4.13,-5.66,;5.49,-4.93,;6.8,-5.75,;8.15,-5.02,;8.2,-3.48,;9.56,-2.75,;6.89,-2.67,;5.54,-3.4,;1.06,-2.32,;1.06,-.92,;.22,-3.79,;1.67,-7.84,)|
SMILES:CSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1 |wU:31.33,wD:28.29,(5.59,-13.29,;5.26,-11.78,;6.4,-10.75,;7.87,-11.21,;9,-10.18,;8.67,-8.67,;7.21,-8.2,;6.07,-9.24,;4.6,-8.77,;3.46,-9.81,;2,-9.34,;.86,-10.38,;-.61,-9.91,;-.94,-8.41,;-2.41,-7.94,;-3.87,-7.47,;.2,-7.37,;-.13,-5.87,;1.05,-4.8,;1.59,-3.1,;1.59,-1.7,;2.43,-.23,;3.8,-.92,;3.8,-2.32,;2.96,-3.79,;2.43,-3.02,;2.81,-4.84,;4.13,-5.66,;5.49,-4.93,;6.8,-5.75,;8.15,-5.02,;8.2,-3.48,;9.56,-2.75,;6.89,-2.67,;5.54,-3.4,;1.06,-2.32,;1.06,-.92,;.22,-3.79,;1.67,-7.84,)|

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