1-butyl-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 851543
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12c(N3CC(=O)N(CC3)CCCC)nc(nc1n(nc2)C)COC
• Canonical SMILES: CCCCN1CCN(CC1=O)c1nc(COC)nc2c1cnn2C
• InChI: InChI=1S/C16H24N6O2/c1-4-5-6-21-7-8-22(10-14(21)23)16-12-9-17-20(2)15(12)18-13(19-16)11-24-3/h9H,4-8,10-11H2,1-3H3
• InChIKey: FQGGMOGLCWTLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-butyl-4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• 别名: 1-butyl-4-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.510937
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2383877
• LogD (pH = 7.4): 1.2389961
• Log P: 1.2390039
• 摩尔折射率: 103.3307 cm^3
• 极化性: 34.70457 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.46
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6