1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 683655
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(nc(nc1N1CCN(c3ncccc3C)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCN(CC2)c2ncccc2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7O/c1-13-5-4-6-19-16(13)24-7-9-25(10-8-24)18-14-11-20-23(2)17(14)21-15(22-18)12-26-3/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: JMAXMOCKRSYOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 6-(methoxymethyl)-1-methyl-4-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4323642
• LogD (pH = 7.4): 2.5453413
• Log P: 2.6618779
• 摩尔折射率: 113.4723 cm^3
• 极化性: 37.708893 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.29
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4