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

• ChemBase编号: 783228
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12c(nc(nc1N1CCN(C(=O)c3occc3)CC1)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N2CCN(CC2)C(=O)c2ccco2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H20N6O3/c1-21-15-12(10-18-21)16(20-14(19-15)11-25-2)22-5-7-23(8-6-22)17(24)13-4-3-9-26-13/h3-4,9-10H,5-8,11H2,1-2H3
• InChIKey: VGEZQPMNUDJYJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.87076676
• LogD (pH = 7.4): 0.8714919
• Log P: 0.87150115
• 摩尔折射率: 107.1086 cm^3
• 极化性: 35.474583 Å^3
• 极化表面积: 89.52 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: 6
• 质子供体: 0
• Log P: -1.04
• LOG S: -3.19
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4