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

• ChemBase编号: 733506
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12nc(nc(c1cnn2C)N[C@H](C(=O)OC)CSC)C(C)C
• Canonical SMILES: CSC[C@@H](C(=O)OC)Nc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C14H21N5O2S/c1-8(2)11-17-12(9-6-15-19(3)13(9)18-11)16-10(7-22-5)14(20)21-4/h6,8,10H,7H2,1-5H3,(H,16,17,18)/t10-/m0/s1
• InChIKey: LEWYRHRRZGWZGJ-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.366007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2457814
• LogD (pH = 7.4): 2.2457898
• Log P: 2.2457898
• 摩尔折射率: 99.964 cm^3
• 极化性: 33.593155 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.26
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7