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

• ChemBase编号: 425454
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)CCSC)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C15H23N5O2S/c1-9(2)12-18-13(10-8-16-20(3)14(10)19-12)17-11(6-7-23-5)15(21)22-4/h8-9,11H,6-7H2,1-5H3,(H,17,18,19)/t11-/m0/s1
• InChIKey: WPFISHQASOKTDL-NSHDSACASA-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}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-({6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-4-(methylsulfanyl)butanoate
• 别名: methyl N-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-L-methioninate

理论计算性质

JChem

• Acid pKa: 18.934883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4647765
• LogD (pH = 7.4): 2.4647849
• Log P: 2.4647849
• 摩尔折射率: 104.6754 cm^3
• 极化性: 35.428177 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.44
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8