4-(8-methoxy-2H-chromen-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 627137
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c12c(NC(=O)CC2C2=Cc3c(OC2)c(OC)ccc3)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)C1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C18H18N4O4/c1-19-18(24)15-14-11(7-13(23)20-17(14)22-21-15)10-6-9-4-3-5-12(25-2)16(9)26-8-10/h3-6,11H,7-8H2,1-2H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: JLRVMMAKPNAQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2H-chromen-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(8-methoxy-2H-chromen-3-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(8-methoxy-2H-chromen-3-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7531376
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.56446445
• LogD (pH = 7.4): 0.41210014
• Log P: 0.56682396
• 摩尔折射率: 96.4137 cm^3
• 极化性: 35.295975 Å^3
• 极化表面积: 105.34 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: 3
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 105.34 Å^2
• 可自由旋转的化学键: 3