5-(4-methanesulfonylphenyl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase编号: 680360
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c12c(c(c(c(n1)C)c1ccc(S(=O)(=O)C)cc1)C)c(n[nH]2)N
• Canonical SMILES: Cc1nc2[nH]nc(c2c(c1c1ccc(cc1)S(=O)(=O)C)C)N
• InChI: InChI=1S/C15H16N4O2S/c1-8-12(9(2)17-15-13(8)14(16)18-19-15)10-4-6-11(7-5-10)22(3,20)21/h4-7H,1-3H3,(H3,16,17,18,19)
• InChIKey: GGHVHRNAYKTKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methanesulfonylphenyl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC传统名: 5-(4-methanesulfonylphenyl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• 别名: 4,6-dimethyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 14.395314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3418957
• LogD (pH = 7.4): 1.3439283
• Log P: 1.3439543
• 摩尔折射率: 87.6552 cm^3
• 极化性: 34.65886 Å^3
• 极化表面积: 101.73 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.0
• 极化表面积: 101.73 Å^2
• 可自由旋转的化学键: 2