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

• ChemBase编号: 835468
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c12c(c(nc(n1)C)N[C@H](C(=O)OC)[C@H](CC)C)cnn2C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)Nc1nc(C)nc2c1cnn2C)C
• InChI: InChI=1S/C14H21N5O2/c1-6-8(2)11(14(20)21-5)18-12-10-7-15-19(4)13(10)17-9(3)16-12/h7-8,11H,6H2,1-5H3,(H,16,17,18)/t8-,11-/m0/s1
• InChIKey: CISYZAQUAMCQDA-KWQFWETISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.865927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9582303
• LogD (pH = 7.4): 1.9585392
• Log P: 1.9585432
• 摩尔折射率: 91.9819 cm^3
• 极化性: 30.52817 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: 1.72
• LOG S: -2.79
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6