6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 851608
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n12c(=O)c(C(=O)N3CC(c4ncc[nH]4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H18N6O2/c1-10-7-13-19-8-12(16(24)22(13)20-10)15(23)21-6-2-3-11(9-21)14-17-4-5-18-14/h4-5,7-8,11,19H,2-3,6,9H2,1H3,(H,17,18)
• InChIKey: MCYQZRAEXNAOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.86122745
• LogD (pH = 7.4): -0.1480681
• Log P: -0.10520634
• Molar Refractivity: 88.146 cm^3
• Polarizability: 32.639473 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.47
• LOG S: -1.64
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 2