methyl 6-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate

• ChemBase编号: 386174
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: c12c(NC(=O)CC2c2nc(C(=O)OC)ccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cccc(n1)C(=O)OC
• InChI: InChI=1S/C15H15N5O4/c1-16-14(22)12-11-7(6-10(21)18-13(11)20-19-12)8-4-3-5-9(17-8)15(23)24-2/h3-5,7H,6H2,1-2H3,(H,16,22)(H2,18,19,20,21)
• InChIKey: GCEHNLNZLIKBIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
• 别名: methyl 6-{3-[(methylamino)carbonyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl}pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7371645
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.109845825
• LogD (pH = 7.4): -0.266898
• Log P: -0.107378386
• 摩尔折射率: 84.4718 cm^3
• 极化性: 31.081604 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.96
• LOG S: -2.42
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 4