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

• ChemBase编号: 468596
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)[C@H](O)C)C1CCCC1
• Canonical SMILES: COC(=O)[C@H]([C@H](O)C)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H23N5O3/c1-9(22)12(16(23)24-3)18-14-11-8-17-21(2)15(11)20-13(19-14)10-6-4-5-7-10/h8-10,12,22H,4-7H2,1-3H3,(H,18,19,20)/t9-,12+/m1/s1
• InChIKey: OSBBQMOVIODXJE-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3R)-2-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-hydroxybutanoate
• IUPAC传统名: methyl (2S,3R)-2-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-hydroxybutanoate
• 别名: methyl N-(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-threoninate

理论计算性质

JChem

• Acid pKa: 14.647179
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.588627
• LogD (pH = 7.4): 1.5886352
• Log P: 1.5886353
• 摩尔折射率: 100.949 cm^3
• 极化性: 34.12845 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.7
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6