2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole

• ChemBase编号: 417505
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc(c(o1)C)Cn1ncc2c1nccc2)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1ncc2c1nccc2
• InChI: InChI=1S/C20H20N4O3/c1-12-17(25-3)8-7-15(18(12)26-4)20-23-16(13(2)27-20)11-24-19-14(10-22-24)6-5-9-21-19/h5-10H,11H2,1-4H3
• InChIKey: SOYOKJGXQSPHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,3-oxazole
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7400029
• LogD (pH = 7.4): 2.74002
• Log P: 2.7400203
• 摩尔折射率: 122.1035 cm^3
• 极化性: 39.260246 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.51
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5