Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D
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HCID58015114
4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(3-dimethylamino-propyl)-3-trifluoromethyl-benzamide
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide
C26H32F5N7O2569.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CN(C)CCCNC(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)c(C(F)(F)F)c1
- InChIKey
- LYZWISCMBGUXGE-UHFFFAOYSA-N
- 分子式
- C26H32F5N7O2
- 平均分子量
- 569.6 g/mol
- 单同位素质量
- 569.2537641
COMPUTED
结构计算性质
- XLogP
- 4.2
- 极性表面积
- 93.7 Ų
- 氢键供体
- 2
- 氢键受体
- 12
- 可旋转键
- 8
- 重原子
- 40
- 形式电荷
- 0
- 复杂度
- 886
ALIASES
名称与别名
4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(3-dimethylamino-propyl)-3-trifluoromethyl-benzamideSCHEMBL1560516
REACTIONS
参与反应
uspto-grants-2011_08 · 10.6084/m9.figshare.5104873.v1 · US08003785B2
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