N-[(2,6-dimethoxyphenyl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 407444
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12nc(nc(c1cnn2C)NCc1c(OC)cccc1OC)C(C)C
• Canonical SMILES: COc1cccc(c1CNc1nc(nc2c1cnn2C)C(C)C)OC
• InChI: InChI=1S/C18H23N5O2/c1-11(2)16-21-17(13-10-20-23(3)18(13)22-16)19-9-12-14(24-4)7-6-8-15(12)25-5/h6-8,10-11H,9H2,1-5H3,(H,19,21,22)
• InChIKey: SDXOONONEQZZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(2,6-dimethoxybenzyl)-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.42034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.048805
• LogD (pH = 7.4): 3.0489376
• Log P: 3.0489392
• 摩尔折射率: 109.7781 cm^3
• 极化性: 37.00502 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6