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

• ChemBase编号: 545355
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12c(C(c3nc(ncc3)C(C)C)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2ccnc(n2)C(C)C)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-12(2)18-20-9-8-16(22-18)14-10-17(25)23-19-15(14)11-21-24(19)13-6-4-3-5-7-13/h3-9,11-12,14H,10H2,1-2H3,(H,23,25)
• InChIKey: HCWGDNLCAITANH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.948414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.921172
• LogD (pH = 7.4): 2.9213066
• Log P: 2.9213097
• 摩尔折射率: 96.5367 cm^3
• 极化性: 36.644627 Å^3
• 极化表面积: 72.7 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: 2.29
• LOG S: -3.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3