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

• ChemBase编号: 457568
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(C(c3c(N4CCOCC4)nccc3)CC(=O)N2)cnn1CC(C)C
• Canonical SMILES: O=C1CC(c2cccnc2N2CCOCC2)c2c(N1)n(nc2)CC(C)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)12-24-19-16(11-21-24)15(10-17(25)22-19)14-4-3-5-20-18(14)23-6-8-26-9-7-23/h3-5,11,13,15H,6-10,12H2,1-2H3,(H,22,25)
• InChIKey: WTBKZENJKCLLBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2652878
• LogD (pH = 7.4): 1.9406611
• Log P: 1.9652246
• 摩尔折射率: 112.3901 cm^3
• 极化性: 37.592735 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4