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

• ChemBase编号: 467961
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H28N6O/c1-18(2,3)17-20-15-12(9-19-22(15)4)16(21-17)24-10-13(14(25)11-24)23-7-5-6-8-23/h9,13-14,25H,5-8,10-11H2,1-4H3/t13-,14-/m0/s1
• InChIKey: BXSRQIVIKYYTKR-KBPBESRZSA-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-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168178
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52910024
• LogD (pH = 7.4): 1.2030401
• Log P: 2.5828633
• 摩尔折射率: 110.1987 cm^3
• 极化性: 37.800034 Å^3
• 极化表面积: 70.31 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: 1
• Log P: -0.12
• LOG S: -1.91
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3