4-[2-(morpholin-4-yl)pyridin-3-yl]-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 452978
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12c(NC(=O)CC2c2c(N3CCOCC3)nccc2)[nH]nc1c1cnccc1
• Canonical SMILES: O=C1CC(c2cccnc2N2CCOCC2)c2c(N1)[nH]nc2c1cccnc1
• InChI: InChI=1S/C20H20N6O2/c27-16-11-15(14-4-2-6-22-20(14)26-7-9-28-10-8-26)17-18(24-25-19(17)23-16)13-3-1-5-21-12-13/h1-6,12,15H,7-11H2,(H2,23,24,25,27)
• InChIKey: BJPYOOHREMGSLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.843845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.69541967
• LogD (pH = 7.4): 1.3863468
• Log P: 1.4126487
• 摩尔折射率: 106.0372 cm^3
• 极化性: 40.345196 Å^3
• 极化表面积: 96.03 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: 1.43
• LOG S: -3.16
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3