(2S)-2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentan-1-ol

• ChemBase编号: 787233
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12c(c(nc(n1)C)N[C@@H](CC(C)C)CO)cnn2C
• Canonical SMILES: OC[C@@H](Nc1nc(C)nc2c1cnn2C)CC(C)C
• InChI: InChI=1S/C13H21N5O/c1-8(2)5-10(7-19)17-12-11-6-14-18(4)13(11)16-9(3)15-12/h6,8,10,19H,5,7H2,1-4H3,(H,15,16,17)/t10-/m0/s1
• InChIKey: KIMQTRZIATZEBS-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentan-1-ol
• IUPAC传统名: (2S)-2-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-methylpentan-1-ol
• 别名: (2S)-2-[(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-4-methyl-1-pentanol

理论计算性质

JChem

• Acid pKa: 15.101644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2717378
• LogD (pH = 7.4): 1.4664136
• Log P: 1.4695637
• 摩尔折射率: 87.4224 cm^3
• 极化性: 28.525963 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.22
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5