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

• ChemBase编号: 406258
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)c1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C15H21N5O/c1-19-14-12(8-16-19)15(20-7-6-11(21)9-20)18-13(17-14)10-4-2-3-5-10/h8,10-11,21H,2-7,9H2,1H3/t11-/m1/s1
• InChIKey: WKGVDOQHYITDLG-LLVKDONJSA-N

名称和登记号

名称

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

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): 1.9993205
• LogD (pH = 7.4): 1.9993964
• Log P: 1.9993974
• 摩尔折射率: 92.7326 cm^3
• 极化性: 30.754591 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: -0.32
• LOG S: -3.49
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2