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

• ChemBase ID: 746346
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655737
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9604297
• LogD (pH = 7.4): -1.5266395
• Log P: -1.3474277
• Molar Refractivity: 80.4142 cm^3
• Polarizability: 29.623138 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.3
• LOG S: 0.53
• Polar Surface Area: 93.86 Å^2
• Rotatable Bonds: 3