uspto-grants-2007_10 · 10.6084/m9.figshare.5104873.v1 · US07285558B2
查看![methyl 5-{2-[(5-cyano-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}-1-methyl-1H-pyrrole-3-carboxylate 分子结构式](/api/mol/58981032/svg/360x280.svg)
HCID58981032
methyl 5-{2-[(5-cyano-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}-1-methyl-1H-pyrrole-3-carboxylate
methyl 5-[2-[(5-cyano-1H-indol-3-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carboxylate
C27H27N7O4513.5 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC(C)C)c3nn2Cc2c[nH]c3ccc(C#N)cc23)n(C)c1
- InChIKey
- PKQBSXAFBZRDBW-UHFFFAOYSA-N
- 分子式
- C27H27N7O4
- 平均分子量
- 513.5 g/mol
- 单同位素质量
- 513.21245237
COMPUTED
结构计算性质
- XLogP
- 2.5
- 极性表面积
- 129 Ų
- 氢键供体
- 1
- 氢键受体
- 6
- 可旋转键
- 7
- 重原子
- 38
- 形式电荷
- 0
- 复杂度
- 997
ALIASES
名称与别名
SCHEMBL5411192PKQBSXAFBZRDBW-UHFFFAOYSA-Nmethyl 5-{2-[(5-cyano-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}-1-methyl-1H-pyrrole-3-carboxylate
REACTIONS
参与反应