HIT ID: HIT212672792
Cas No: 936563-87-0
分子式: C25H24N6O2
分子量: 440.507
常用名: Ibrutinib Racemate
氢键受体数 (HBA): 5
氢键供体数 (HBD): 1
LogP: 4.069
IUPAC: 1-{3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
IUPAC: 1-{3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
SMILES: Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCN(C1)C(=O)C=C
SMILES: Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)C1CCCN(C1)C(=O)C=C
InChI key: XYFPWWZEPKGCCK-UHFFFAOYSA-N
