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

• ChemBase编号: 857478
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C13H19N5O/c1-8(2)11-15-12-10(6-14-17(12)3)13(16-11)18-5-4-9(19)7-18/h6,8-9,19H,4-5,7H2,1-3H3/t9-/m0/s1
• InChIKey: IJALGMXAOQXYMW-VIFPVBQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6292633
• LogD (pH = 7.4): 1.6293522
• Log P: 1.6293533
• 摩尔折射率: 85.3328 cm^3
• 极化性: 27.802057 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.61
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2