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

• ChemBase编号: 527807
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• 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/C17H24N6O3/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/h10,13H,3-9,11H2,1-2H3
• InChIKey: ZFSDBONVQIRGNC-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-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-4-(oxolane-2-carbonyl)piperazine
• 别名: 6-(methoxymethyl)-1-methyl-4-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.929214
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.40575653
• LogD (pH = 7.4): 0.40648174
• Log P: 0.40649098
• 摩尔折射率: 107.7869 cm^3
• 极化性: 36.54432 Å^3
• 极化表面积: 85.61 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: -2.04
• LOG S: -1.4
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 4