[(2S,4R)-1-methyl-4-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-yl]methanol

• ChemBase编号: 723404
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1C[C@H](N(C1)C)CO)C(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H24N6O/c1-9(2)13-18-14(12-6-16-21(4)15(12)19-13)17-10-5-11(8-22)20(3)7-10/h6,9-11,22H,5,7-8H2,1-4H3,(H,17,18,19)/t10-,11+/m1/s1
• InChIKey: KFCAAZMEHGHESN-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.736768
• LogD (pH = 7.4): 0.053650804
• Log P: 1.0451398
• 摩尔折射率: 98.7873 cm^3
• 极化性: 33.00731 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.19
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4