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

• ChemBase编号: 222509
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c12c(c(nc(n1)Nc1cc(OC)ccc1)NCCCO)cnn2C
• Canonical SMILES: OCCCNc1nc(Nc2cccc(c2)OC)nc2c1cnn2C
• InChI: InChI=1S/C16H20N6O2/c1-22-15-13(10-18-22)14(17-7-4-8-23)20-16(21-15)19-11-5-3-6-12(9-11)24-2/h3,5-6,9-10,23H,4,7-8H2,1-2H3,(H2,17,19,20,21)
• InChIKey: AOUUGWHIPCEWDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278419
• PubChem CID: 39378173

理论计算性质

• Acid pKa: 12.823379
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2619478
• LogD (pH = 7.4): 1.2620678
• Log P: 1.2620693
• 摩尔折射率: 104.4664 cm^3
• 极化性: 34.492672 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds