3-ethyl-6-(2-hydroxy-2-phenylethyl)-1-methyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 855345
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12c(ncn(c2=O)CC(c2ccccc2)O)c(nn1C)CC
• Canonical SMILES: CCc1nn(c2c1ncn(c2=O)CC(c1ccccc1)O)C
• InChI: InChI=1S/C16H18N4O2/c1-3-12-14-15(19(2)18-12)16(22)20(10-17-14)9-13(21)11-7-5-4-6-8-11/h4-8,10,13,21H,3,9H2,1-2H3
• InChIKey: KTKZHWCSWQIREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-(2-hydroxy-2-phenylethyl)-1-methyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 3-ethyl-6-(2-hydroxy-2-phenylethyl)-1-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 3-ethyl-6-(2-hydroxy-2-phenylethyl)-1-methyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• Acid pKa: 14.075769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2223231
• LogD (pH = 7.4): 1.2223232
• Log P: 1.2223232
• 摩尔折射率: 96.3705 cm^3
• 极化性: 31.07381 Å^3
• 极化表面积: 70.72 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.29
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4