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

• ChemBase编号: 719030
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(c(nn1C(C)C)C)C(c1cnc(nc1)c1cc(ccc1)C)CC(=O)N2
• Canonical SMILES: O=C1CC(c2cnc(nc2)c2cccc(c2)C)c2c(N1)n(nc2C)C(C)C
• InChI: InChI=1S/C21H23N5O/c1-12(2)26-21-19(14(4)25-26)17(9-18(27)24-21)16-10-22-20(23-11-16)15-7-5-6-13(3)8-15/h5-8,10-12,17H,9H2,1-4H3,(H,24,27)
• InChIKey: MJJGCMLFMKXDSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2294059
• LogD (pH = 7.4): 3.2298663
• Log P: 3.2298727
• 摩尔折射率: 127.8617 cm^3
• 极化性: 40.17464 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: 2.4
• LOG S: -3.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3