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

• ChemBase编号: 221961
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c12nc(nc(c1cnn2C)NCCCO)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: OCCCNc1nc(Nc2ccc(cc2OC)OC)nc2c1cnn2C
• InChI: InChI=1S/C17H22N6O3/c1-23-16-12(10-19-23)15(18-7-4-8-24)21-17(22-16)20-13-6-5-11(25-2)9-14(13)26-3/h5-6,9-10,24H,4,7-8H2,1-3H3,(H2,18,20,21,22)
• InChIKey: IUJFTOTZGRTUKX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277871
• PubChem CID: 39377477

理论计算性质

• Acid pKa: 12.307444
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.1042906
• LogD (pH = 7.4): 1.1043915
• Log P: 1.1043981
• 摩尔折射率: 110.9296 cm^3
• 极化性: 37.028076 Å^3
• 极化表面积: 106.35 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