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

• ChemBase编号: 643005
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12nc(nc(c1cnn2C)N[C@@H](c1ccccc1)CO)C1CCCC1
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H23N5O/c1-24-19-15(11-20-24)18(22-17(23-19)14-9-5-6-10-14)21-16(12-25)13-7-3-2-4-8-13/h2-4,7-8,11,14,16,25H,5-6,9-10,12H2,1H3,(H,21,22,23)/t16-/m1/s1
• InChIKey: UIEFDMLKYJTCHD-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-phenylethan-1-ol
• IUPAC传统名: (2S)-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-phenylethanol
• 别名: (2S)-2-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.928637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1798143
• LogD (pH = 7.4): 3.179916
• Log P: 3.179917
• 摩尔折射率: 110.214 cm^3
• 极化性: 37.382854 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: 2.53
• LOG S: -3.82
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5