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

• ChemBase编号: 407891
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(nc(nc1N(CCSc1ccccc1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CCSc2ccccc2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H21N5OS/c1-21(9-10-24-13-7-5-4-6-8-13)16-14-11-18-22(2)17(14)20-15(19-16)12-23-3/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: SWZJKCLJVDKTJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1366765
• LogD (pH = 7.4): 3.1374907
• Log P: 3.1375012
• 摩尔折射率: 110.777 cm^3
• 极化性: 37.625416 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7