5-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 746346
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C14H20N4O3/c1-10-6-12-15-11(7-13(20)18(12)16-10)8-17-4-2-14(21,9-19)3-5-17/h6-7,15,19,21H,2-5,8-9H2,1H3
• InChIKey: BTPXKCCSTPJBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655737
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9604297
• LogD (pH = 7.4): -1.5266395
• Log P: -1.3474277
• 摩尔折射率: 80.4142 cm^3
• 极化性: 29.623138 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.3
• LOG S: 0.53
• 极化表面积: 93.86 Å^2
• 可自由旋转的化学键: 3