N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 510013
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12nc(nc(c1cnn2C)NCCCc1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)CCCNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H22N6O/c1-27-21-18(14-24-27)20(25-19(26-21)16-9-12-22-13-10-16)23-11-3-4-15-5-7-17(28-2)8-6-15/h5-10,12-14H,3-4,11H2,1-2H3,(H,23,25,26)
• InChIKey: NBEDNLIIEQINGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(4-methoxyphenyl)propyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.296963
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3613982
• LogD (pH = 7.4): 3.3634768
• Log P: 3.3635032
• 摩尔折射率: 132.0993 cm^3
• 极化性: 42.03469 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.1
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7