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

• ChemBase编号: 612288
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12c(nc(nc1N1CCN([C@@H]3[C@@H](O)COC3)CCC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCCN(CC2)[C@H]2COC[C@@H]2O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H24N6O2/c1-11-18-15-12(8-17-20(15)2)16(19-11)22-5-3-4-21(6-7-22)13-9-24-10-14(13)23/h8,13-14,23H,3-7,9-10H2,1-2H3/t13-,14-/m0/s1
• InChIKey: WKUQKENEHCJJJB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(1,6-dimethyl-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: 13.744333
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1824546
• LogD (pH = 7.4): -0.41017407
• Log P: 0.21270828
• 摩尔折射率: 102.8952 cm^3
• 极化性: 34.83386 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -1.61
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2