6-ethyl-N-[1-(4-methanesulfonylphenyl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 354013
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(c(nc(n1)CC)NC(c1ccc(S(=O)(=O)C)cc1)C)cnn2C
• Canonical SMILES: CCc1nc(NC(c2ccc(cc2)S(=O)(=O)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H21N5O2S/c1-5-15-20-16(14-10-18-22(3)17(14)21-15)19-11(2)12-6-8-13(9-7-12)25(4,23)24/h6-11H,5H2,1-4H3,(H,19,20,21)
• InChIKey: GVTAPQYXUZGKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[1-(4-methanesulfonylphenyl)ethyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-[1-(4-methanesulfonylphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.148987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.034722
• LogD (pH = 7.4): 2.1695464
• Log P: 2.1715696
• 摩尔折射率: 110.6996 cm^3
• 极化性: 37.95402 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.67
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5