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

• ChemBase编号: 505801
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12nc(nc(c1cnn2C)N[C@@H](c1ccccc1)CO)C(C)(C)C
• Canonical SMILES: OC[C@H](c1ccccc1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-18(2,3)17-21-15(13-10-19-23(4)16(13)22-17)20-14(11-24)12-8-6-5-7-9-12/h5-10,14,24H,11H2,1-4H3,(H,20,21,22)/t14-/m1/s1
• InChIKey: MJVOVUCKTDYXNW-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.399702
• LogD (pH = 7.4): 3.399786
• Log P: 3.3997872
• 摩尔折射率: 107.3152 cm^3
• 极化性: 36.270084 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: 2.26
• LOG S: -3.5
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5