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

• ChemBase编号: 779181
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: c12c(nc(nc1N(CCN(C)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CCN(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H22N6O/c1-17(2)6-7-18(3)12-10-8-14-19(4)13(10)16-11(15-12)9-20-5/h8H,6-7,9H2,1-5H3
• InChIKey: AFGSPOIZHAHTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-6-(methoxymethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1037269
• LogD (pH = 7.4): -0.35232043
• Log P: 0.9467243
• 摩尔折射率: 91.745 cm^3
• 极化性: 30.201242 Å^3
• 极化表面积: 59.31 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: 0
• Log P: -0.98
• LOG S: -0.7
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6