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

• ChemBase编号: 468471
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(c(nc(n1)c1ccncc1)N[C@@H]1C(=O)NCCCC1)c(nn2C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-11-14-16(21-13-5-3-4-8-20-18(13)26)22-15(12-6-9-19-10-7-12)23-17(14)25(2)24-11/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,20,26)(H,21,22,23)/t13-/m0/s1
• InChIKey: ZCYQBVYKIQNECO-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.800213
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.27566
• LogD (pH = 7.4): 1.2777861
• Log P: 1.2778134
• 摩尔折射率: 120.9498 cm^3
• 极化性: 37.76145 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: -0.83
• LOG S: -2.36
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 3