1-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 554346
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12c(nc(nc1N(CCN1C(=O)CCCC1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CCN2CCCCC2=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H24N6O2/c1-20(8-9-22-7-5-4-6-14(22)23)15-12-10-17-21(2)16(12)19-13(18-15)11-24-3/h10H,4-9,11H2,1-3H3
• InChIKey: CSKZDVGTVFBOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}ethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}ethyl)piperidin-2-one
• 别名: 1-{2-[[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino]ethyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8602745
• LogD (pH = 7.4): 0.86108047
• Log P: 0.8610908
• 摩尔折射率: 103.5125 cm^3
• 极化性: 34.70469 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: -0.37
• LOG S: -2.62
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6