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

• ChemBase编号: 783648
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12n(nc(c1C(c1cnc(nc1)CCC)CC(=O)N2)C)c1c(C)cccc1
• Canonical SMILES: CCCc1ncc(cn1)C1CC(=O)Nc2c1c(C)nn2c1ccccc1C
• InChI: InChI=1S/C21H23N5O/c1-4-7-18-22-11-15(12-23-18)16-10-19(27)24-21-20(16)14(3)25-26(21)17-9-6-5-8-13(17)2/h5-6,8-9,11-12,16H,4,7,10H2,1-3H3,(H,24,27)
• InChIKey: NACACAIAOGDWKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 106.5938 cm^3
• 极化性: 40.171425 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.953861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3466654
• LogD (pH = 7.4): 3.3470337
• Log P: 3.3470397

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.56