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

• ChemBase编号: 595747
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(c(nc(n1)COC)NCCOc1cc(c(cc1)C)C)cnn2C
• Canonical SMILES: COCc1nc(NCCOc2ccc(c(c2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N5O2/c1-12-5-6-14(9-13(12)2)25-8-7-19-17-15-10-20-23(3)18(15)22-16(21-17)11-24-4/h5-6,9-10H,7-8,11H2,1-4H3,(H,19,21,22)
• InChIKey: VRRRBVUVWWLKOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.454813
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8983126
• LogD (pH = 7.4): 2.8983226
• Log P: 2.8983226
• 摩尔折射率: 110.1257 cm^3
• 极化性: 36.947987 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: 2.79
• LOG S: -4.07
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 7