Ibrutinib-d5
HIT212671457
sdf文件结构编辑类似物检索
HIT ID: HIT212671457
Cas No: 1553977-17-5
分子式: C25H24N6O2
分子量: 445.538
常用名: Ibrutinib-d5
氢键受体数 (HBA): 5
氢键供体数 (HBD): 1
LogP: 3.6302264
IUPAC: 1-[(3R)-3-(4-amino-3-{4-[(2,3,4,5,6-2H5)phenoxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
IUPAC: 1-[(3R)-3-(4-amino-3-{4-[(2,3,4,5,6-2H5)phenoxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILES: [2H]c1c([2H])c([2H])c(Oc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c([2H])c1[2H]
SMILES: [2H]c1c([2H])c([2H])c(Oc2ccc(cc2)-c2nn([C@@H]3CCCN(C3)C(=O)C=C)c3ncnc(N)c23)c([2H])c1[2H]
InChI key: XYFPWWZEPKGCCK-OZUAZJOXSA-N
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