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

• ChemBase编号: 431866
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c12c(c(nn1C(C)C)C)C(c1c(nccc1)OC)CC(=O)N2
• Canonical SMILES: COc1ncccc1C1CC(=O)Nc2c1c(C)nn2C(C)C
• InChI: InChI=1S/C16H20N4O2/c1-9(2)20-15-14(10(3)19-20)12(8-13(21)18-15)11-6-5-7-17-16(11)22-4/h5-7,9,12H,8H2,1-4H3,(H,18,21)
• InChIKey: CEPDUVYSSUAILK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5773001
• LogD (pH = 7.4): 1.5784447
• Log P: 1.57846
• 摩尔折射率: 95.3649 cm^3
• 极化性: 31.563871 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 1.41
• LOG S: -2.59
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3