N-[2-(3,5-dimethoxyphenyl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 497830
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(c(nc(n1)CC)NCCc1cc(cc(c1)OC)OC)cnn2C
• Canonical SMILES: CCc1nc(NCCc2cc(OC)cc(c2)OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N5O2/c1-5-16-21-17(15-11-20-23(2)18(15)22-16)19-7-6-12-8-13(24-3)10-14(9-12)25-4/h8-11H,5-7H2,1-4H3,(H,19,21,22)
• InChIKey: SPQSGEACJCMZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethoxyphenyl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,5-dimethoxyphenyl)ethyl]-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethoxyphenyl)ethyl]-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.290056
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7863634
• LogD (pH = 7.4): 2.7865746
• Log P: 2.7865772
• 摩尔折射率: 109.9586 cm^3
• 极化性: 36.93161 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 2.64
• LOG S: -3.94
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7