[(2S,4R)-4-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 503606
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c12c(n(nc2C)C)ncnc1N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H20N6O/c1-8-11-12(14-7-15-13(11)19(3)17-8)16-9-4-10(6-20)18(2)5-9/h7,9-10,20H,4-6H2,1-3H3,(H,14,15,16)/t9-,10+/m1/s1
• InChIKey: BDIKWGYQRAZFJT-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1-methyl-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.10805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5179954
• LogD (pH = 7.4): -1.5871422
• Log P: -0.60094726
• 摩尔折射率: 89.553 cm^3
• 极化性: 29.33062 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 0.42
• LOG S: -0.57
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 3