3-[(6-{[(2-methoxyphenyl)methyl]amino}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

• ChemBase编号: 222436
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12c(c(nc(n1)NCc1c(OC)cccc1)NCCCO)cnn2C
• Canonical SMILES: OCCCNc1nc(NCc2ccccc2OC)nc2c1cnn2C
• InChI: InChI=1S/C17H22N6O2/c1-23-16-13(11-20-23)15(18-8-5-9-24)21-17(22-16)19-10-12-6-3-4-7-14(12)25-2/h3-4,6-7,11,24H,5,8-10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: RDCSLCCPKMLMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-{[(2-methoxyphenyl)methyl]amino}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol
• IUPAC传统名: 3-[(6-{[(2-methoxyphenyl)methyl]amino}-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

登记号

• PubChem SID: 164278346
• PubChem CID: 39378091

理论计算性质

• Acid pKa: 14.388147
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.0177423
• LogD (pH = 7.4): 1.019374
• Log P: 1.0193949
• 摩尔折射率: 110.7866 cm^3
• 极化性: 36.329323 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds