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

• ChemBase编号: 838523
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c12nc(nc(c1cnn2C)N[C@@H]1C[C@H](N(C1)C)CO)C(C)(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H26N6O/c1-16(2,3)15-19-13(12-7-17-22(5)14(12)20-15)18-10-6-11(9-23)21(4)8-10/h7,10-11,23H,6,8-9H2,1-5H3,(H,18,19,20)/t10-,11+/m1/s1
• InChIKey: RRWMPAUSVUVXLY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-1-methylpyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-[(6-tert-butyl-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: 15.109139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.144832
• LogD (pH = 7.4): 0.6456646
• Log P: 1.6350539
• 摩尔折射率: 103.2883 cm^3
• 极化性: 34.846344 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: 1.25
• LOG S: -1.58
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 4