Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D
查看![5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-methoxy-1-methyl-1H-pyrrole-3-carboxamide 分子结构式](/api/mol/58981069/svg/360x280.svg)
HCID58981069
5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-methoxy-1-methyl-1H-pyrrole-3-carboxamide
5-[2-[(5-chloro-1H-indol-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-carboxamide
C26H28ClN7O4538 g/mol
IDENTITY
结构与身份
- 标准SMILES
- CONC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC(C)C)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1
- InChIKey
- ITACUEMTWYITEH-UHFFFAOYSA-N
- 分子式
- C26H28ClN7O4
- 平均分子量
- 538 g/mol
- 单同位素质量
- 537.1891301
COMPUTED
结构计算性质
- XLogP
- 2.9
- 极性表面积
- 117 Ų
- 氢键供体
- 2
- 氢键受体
- 5
- 可旋转键
- 7
- 重原子
- 38
- 形式电荷
- 0
- 复杂度
- 924
ALIASES
名称与别名
SCHEMBL5408176ITACUEMTWYITEH-UHFFFAOYSA-N5-{2-[(5-chloro-1H-indol-3-yl)methyl]-7-isobutyl-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-methoxy-1-methyl-1H-pyrrole-3-carboxamide
REACTIONS
参与反应
uspto-grants-2007_10 · 10.6084/m9.figshare.5104873.v1 · US07285558B2
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