N-methyl-N-[(5-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 376969
• 分子式: C13H16N4O4S
• 平均质量: 324.35554
• 单一同位素质量: 324.08922601
• SMILES: c12c(NC(=O)CC1c1oc(CN(S(=O)(=O)C)C)cc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H16N4O4S/c1-17(22(2,19)20)7-8-3-4-11(21-8)9-5-12(18)15-13-10(9)6-14-16-13/h3-4,6,9H,5,7H2,1-2H3,(H2,14,15,16,18)
• InChIKey: MDUGTVGSVVULOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-methyl-N-{[5-(6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-furyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.502535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59830606
• LogD (pH = 7.4): -0.5983254
• Log P: -0.5982926
• 摩尔折射率: 81.5907 cm^3
• 极化性: 30.570862 Å^3
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.57
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3