3-({6-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol

• ChemBase编号: 222064
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12c(c(nc(n1)NCc1cc3c(OCO3)cc1)NCCCO)cnn2C
• Canonical SMILES: OCCCNc1nc(NCc2ccc3c(c2)OCO3)nc2c1cnn2C
• InChI: InChI=1S/C17H20N6O3/c1-23-16-12(9-20-23)15(18-5-2-6-24)21-17(22-16)19-8-11-3-4-13-14(7-11)26-10-25-13/h3-4,7,9,24H,2,5-6,8,10H2,1H3,(H2,18,19,21,22)
• InChIKey: PDLKEBOELNBCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol
• IUPAC传统名: 3-({6-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propan-1-ol

登记号

• PubChem SID: 164277974
• PubChem CID: 39377614

理论计算性质

• Acid pKa: 14.480369
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.7986434
• LogD (pH = 7.4): 0.80027866
• Log P: 0.8002996
• 摩尔折射率: 110.0903 cm^3
• 极化性: 36.306637 Å^3
• 极化表面积: 106.35 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