uspto-grants-2011_11 · 10.6084/m9.figshare.5104873.v1 · US08067408B2
查看![N-{[1,6-Diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-5-methyl-N'-({3'-[(4-methylhexahydro-1H-1,4-diazepin-1-yl)methyl]-3-biphenylyl}methyl)-1,3-benzenedicarboxamide 分子结构式](/api/mol/57813500/svg/360x280.svg)
HCID57813500
N-{[1,6-Diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-5-methyl-N'-({3'-[(4-methylhexahydro-1H-1,4-diazepin-1-yl)methyl]-3-biphenylyl}methyl)-1,3-benzenedicarboxamide
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[3-[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
C45H56N8O3757 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2cccc(-c3cccc(CN4CCCN(C)CC4)c3)c2)c1
- InChIKey
- XRBPETXWDDYVAX-UHFFFAOYSA-N
- 分子式
- C45H56N8O3
- 平均分子量
- 757 g/mol
- 单同位素质量
- 756.44753768
COMPUTED
结构计算性质
- XLogP
- 6.4
- 极性表面积
- 117 Ų
- 氢键供体
- 3
- 氢键受体
- 8
- 可旋转键
- 13
- 重原子
- 56
- 形式电荷
- 0
- 复杂度
- 1,240
ALIASES
名称与别名
SCHEMBL1363353XRBPETXWDDYVAX-UHFFFAOYSA-NN-{[1,6-Diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-5-methyl-N'-({3'-[(4-methylhexahydro-1H-1,4-diazepin-1-yl)methyl]-3-biphenylyl}methyl)-1,3-benzenedicarboxamide
REACTIONS
参与反应