4-(3-hydroxy-6-methylpyridin-2-yl)-3-methyl-1-[(3-methylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 827292
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(c(nn1Cc1cc(ccc1)C)C)C(c1nc(ccc1O)C)CC(=O)N2
• Canonical SMILES: O=C1Nc2n(Cc3cccc(c3)C)nc(c2C(C1)c1nc(C)ccc1O)C
• InChI: InChI=1S/C21H22N4O2/c1-12-5-4-6-15(9-12)11-25-21-19(14(3)24-25)16(10-18(27)23-21)20-17(26)8-7-13(2)22-20/h4-9,16,26H,10-11H2,1-3H3,(H,23,27)
• InChIKey: VGDTWKADUFVODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-6-methylpyridin-2-yl)-3-methyl-1-[(3-methylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-hydroxy-6-methylpyridin-2-yl)-3-methyl-1-[(3-methylphenyl)methyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-hydroxy-6-methylpyridin-2-yl)-3-methyl-1-(3-methylbenzyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 8.903729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4850981
• LogD (pH = 7.4): 2.5495708
• Log P: 2.5638733
• 摩尔折射率: 115.2491 cm^3
• 极化性: 39.072147 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.21
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3