(3R,4S)-4-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 826306
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(nc(nc1N1CCN([C@@H]3[C@@H](O)COC3)CCC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H30N6O2/c1-19(2,3)18-21-16-13(10-20-23(16)4)17(22-18)25-7-5-6-24(8-9-25)14-11-27-12-15(14)26/h10,14-15,26H,5-9,11-12H2,1-4H3/t14-,15-/m0/s1
• InChIKey: UCMMNBMXKOUMDM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744332
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.39120936
• LogD (pH = 7.4): 1.3708225
• Log P: 1.988254
• 摩尔折射率: 116.5976 cm^3
• 极化性: 40.34348 Å^3
• 极化表面积: 79.54 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.66
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3