uspto-grants-2009_04 · 10.6084/m9.figshare.5104873.v1 · US07517873B2
查看![4-(9-cyclopentyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide 分子结构式](/api/mol/46844028/svg/360x280.svg)
HCID46844028
4-(9-cyclopentyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide
4-[(9-cyclopentyl-6-oxo-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
C26H35N7O3493.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2
- InChIKey
- YPTCBEGMGVTHLV-UHFFFAOYSA-N
- 分子式
- C26H35N7O3
- 平均分子量
- 493.6 g/mol
- 单同位素质量
- 493.280138
COMPUTED
结构计算性质
- XLogP
- 2.5
- 极性表面积
- 112 Ų
- 氢键供体
- 3
- 氢键受体
- 8
- 可旋转键
- 6
- 重原子
- 36
- 形式电荷
- 0
- 复杂度
- 756
ALIASES
名称与别名
SCHEMBL617777YPTCBEGMGVTHLV-UHFFFAOYSA-N4-(9-cyclopentyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-(1-methyl-piperidin-4-yl)-benzamide
REACTIONS
参与反应
Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D
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