9-(4-methanesulfonylphenyl)-6-methyl-9H-purine

• ChemBase编号: 725421
• 分子式: C13H12N4O2S
• 平均质量: 288.32498
• 单一同位素质量: 288.06809664
• SMILES: n1(c2c(nc1)c(ncn2)C)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: Cc1ncnc2c1ncn2c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H12N4O2S/c1-9-12-13(15-7-14-9)17(8-16-12)10-3-5-11(6-4-10)20(2,18)19/h3-8H,1-2H3
• InChIKey: QTJSHHARUMLVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4-methanesulfonylphenyl)-6-methyl-9H-purine
• IUPAC传统名: 9-(4-methanesulfonylphenyl)-6-methylpurine
• 别名: 6-methyl-9-[4-(methylsulfonyl)phenyl]-9H-purine

理论计算性质

JChem

• Acid pKa: 19.749998
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.53493863
• LogD (pH = 7.4): 0.556487
• Log P: 0.5567689
• 摩尔折射率: 85.1741 cm^3
• 极化性: 30.220638 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.67
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 2