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

• ChemBase编号: 629721
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C15H16N6O/c1-20-14-12(8-17-20)15(21-7-4-11(22)9-21)19-13(18-14)10-2-5-16-6-3-10/h2-3,5-6,8,11,22H,4,7,9H2,1H3/t11-/m0/s1
• InChIKey: XWIPVMCCJDGLJY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
• 别名: (3S)-1-[1-methyl-6-(4-pyridinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0512117
• LogD (pH = 7.4): 1.0532681
• Log P: 1.0532943
• 摩尔折射率: 104.7612 cm^3
• 极化性: 31.726122 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -1.82
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2