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

• ChemBase编号: 611236
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c12c(=O)n(cnc1c(nn2C)CC)C1CC[C@H](CC1)O
• Canonical SMILES: CCc1nn(c2c1ncn(c2=O)C1CC[C@H](CC1)O)C
• InChI: InChI=1S/C14H20N4O2/c1-3-11-12-13(17(2)16-11)14(20)18(8-15-12)9-4-6-10(19)7-5-9/h8-10,19H,3-7H2,1-2H3/t9?,10-
• InChIKey: BARNWDJOMDBYLW-XCZOEKJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54073673
• LogD (pH = 7.4): 0.54073703
• Log P: 0.54073703
• 摩尔折射率: 88.4791 cm^3
• 极化性: 28.152544 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.5
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 2