Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D
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HCID59612488
2-{7-[5-(2-Methoxymethyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-1,2,4,5-tetrahydro-benzo[d]azepin-3-yl}-N,N-dimethyl-acetamide
2-[7-[[5-[2-(methoxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
C28H32N6O2484.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COCc1ccccc1-c1cccc2nc(Nc3ccc4c(c3)CCN(CC(=O)N(C)C)CC4)nn12
- InChIKey
- YLFIYUBRMLINKW-UHFFFAOYSA-N
- 分子式
- C28H32N6O2
- 平均分子量
- 484.6 g/mol
- 单同位素质量
- 484.25867428
COMPUTED
结构计算性质
- XLogP
- 3.8
- 极性表面积
- 75 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 7
- 重原子
- 36
- 形式电荷
- 0
- 复杂度
- 722
物化、安全与法规信息正在同步。
ALIASES
名称与别名
SCHEMBL3772565CHEMBL3644971BDBM99721YLFIYUBRMLINKW-UHFFFAOYSA-NUS8501936, 2292-{7-[5-(2-Methoxymethyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-1,2,4,5-tetrahydro-benzo[d]azepin-3-yl}-N,N-dimethyl-acetamide
REACTIONS
参与反应
uspto-grants-2013_08 · 10.6084/m9.figshare.5104873.v1 · US08501936B2
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