2-methyl-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 343338
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H22N6O/c1-12-8-15-19-14(9-16(24)23(15)20-12)11-22-6-3-4-13(10-22)17-18-5-7-21(17)2/h5,7-9,13,19H,3-4,6,10-11H2,1-2H3
• InChIKey: LUYFCAYKMIKOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0908403
• LogD (pH = 7.4): -0.028827416
• Log P: 0.7547264
• Molar Refractivity: 94.4424 cm^3
• Polarizability: 34.591923 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -0.9
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 3