N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 358504
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12c(nc(nc1N(CCCn1nc(cc1C)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CCCn2nc(cc2C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N7O/c1-12-9-13(2)24(21-12)8-6-7-22(3)16-14-10-18-23(4)17(14)20-15(19-16)11-25-5/h9-10H,6-8,11H2,1-5H3
• InChIKey: WXGBBEPKQYBXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(methoxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5097222
• LogD (pH = 7.4): 1.5135703
• Log P: 1.5136195
• 摩尔折射率: 121.3249 cm^3
• 极化性: 36.686512 Å^3
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.46
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 7