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

• ChemBase编号: 789326
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)c1ccccc1)C(C)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-11(2)15-21-16(13-10-19-23(3)17(13)22-15)20-14(18(24)25-4)12-8-6-5-7-9-12/h5-11,14H,1-4H3,(H,20,21,22)/t14-/m0/s1
• InChIKey: XODQDIOSOJAACB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-2-phenylacetate
• 别名: methyl (2S)-[(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 17.234852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2258742
• LogD (pH = 7.4): 3.2258825
• Log P: 3.2258828
• 摩尔折射率: 107.4507 cm^3
• 极化性: 36.415745 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.89
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6