(3S,4S)-1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 851504
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-10(2)24-13-9-22(8-12(13)23)15-11-7-18-21(6)14(11)19-16(20-15)17(3,4)5/h7,10,12-13,23H,8-9H2,1-6H3/t12-,13-/m0/s1
• InChIKey: IQDTWHVBFYUNAQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-isopropoxy-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.773325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8480742
• LogD (pH = 7.4): 2.8481343
• Log P: 2.8481352
• 摩尔折射率: 104.8495 cm^3
• 极化性: 35.861897 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.75
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 4