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

• ChemBase编号: 348302
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1nc(ncc1)C(C)C
• Canonical SMILES: O=C1CC(c2ccnc(n2)C(C)C)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C19H20N6O/c1-11(2)18-21-8-6-14(22-18)13-9-15(26)23-19-16(13)17(24-25(19)3)12-5-4-7-20-10-12/h4-8,10-11,13H,9H2,1-3H3,(H,23,26)
• InChIKey: QSHYTAJPVXBHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(propan-2-yl)pyrimidin-4-yl]-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-isopropylpyrimidin-4-yl)-1-methyl-3-(pyridin-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-isopropylpyrimidin-4-yl)-1-methyl-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: 13.181497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.062484
• LogD (pH = 7.4): 2.079807
• Log P: 2.080034
• 摩尔折射率: 109.6857 cm^3
• 极化性: 38.191975 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.14
• LOG S: -2.72
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3