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

• ChemBase编号: 449009
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1nc(ncc1)C(C)C
• Canonical SMILES: O=C1CC(c2ccnc(n2)C(C)C)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C19H20N6O/c1-11(2)18-21-9-7-13(22-18)12-10-15(26)23-19-16(12)17(24-25(19)3)14-6-4-5-8-20-14/h4-9,11-12H,10H2,1-3H3,(H,23,26)
• InChIKey: WMRDBZPQXDUEKB-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-2-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-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-isopropylpyrimidin-4-yl)-1-methyl-3-pyridin-2-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.149737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4670167
• LogD (pH = 7.4): 2.4671447
• Log P: 2.467147
• 摩尔折射率: 109.3137 cm^3
• 极化性: 38.198185 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: 1.35
• LOG S: -2.9
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3