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

• ChemBase编号: 354698
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(c(nc(n1)C)NCCc1c(c(OC)ccc1)OC)cnn2C
• Canonical SMILES: COc1c(CCNc2nc(C)nc3c2cnn3C)cccc1OC
• InChI: InChI=1S/C17H21N5O2/c1-11-20-16(13-10-19-22(2)17(13)21-11)18-9-8-12-6-5-7-14(23-3)15(12)24-4/h5-7,10H,8-9H2,1-4H3,(H,18,20,21)
• InChIKey: QYAYSBFOCFNAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.31405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.137293
• LogD (pH = 7.4): 2.1376035
• Log P: 2.1376073
• 摩尔折射率: 105.3317 cm^3
• 极化性: 35.094727 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.42
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6