6-[3-(1-methoxyethyl)phenyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 768289
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12nc(nc(c1cnn2C)N)c1cc(C(OC)C)ccc1
• Canonical SMILES: COC(c1cccc(c1)c1nc(N)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C15H17N5O/c1-9(21-3)10-5-4-6-11(7-10)14-18-13(16)12-8-17-20(2)15(12)19-14/h4-9H,1-3H3,(H2,16,18,19)
• InChIKey: INWIGILOVNSPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-methoxyethyl)phenyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-[3-(1-methoxyethyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-[3-(1-methoxyethyl)phenyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2581105
• LogD (pH = 7.4): 2.2581902
• Log P: 2.258191
• 摩尔折射率: 104.3169 cm^3
• 极化性: 31.574657 Å^3
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.8
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 3