(3S)-3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one

• ChemBase编号: 587949
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1C(=O)NCCCC1)c1ccncc1
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C17H19N7O/c1-24-16-12(10-20-24)15(21-13-4-2-3-7-19-17(13)25)22-14(23-16)11-5-8-18-9-6-11/h5-6,8-10,13H,2-4,7H2,1H3,(H,19,25)(H,21,22,23)/t13-/m0/s1
• InChIKey: RQRJTRHHFMZZQK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one
• IUPAC传统名: (3S)-3-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one
• 别名: (3S)-3-[(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.775236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0749925
• LogD (pH = 7.4): 1.077059
• Log P: 1.0770856
• 摩尔折射率: 116.3583 cm^3
• 极化性: 36.00111 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.6
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 3