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

• ChemBase ID: 782717
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O3/c1-13-7-19-22-16(9-20(26)25(19)23-13)11-24-6-2-3-15(10-24)21-14-4-5-17-18(8-14)28-12-27-17/h4-5,7-9,15,21-22H,2-3,6,10-12H2,1H3
• InChIKey: AWLVHSVNICHCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656104
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6114902
• LogD (pH = 7.4): 1.0588298
• Log P: 1.464143
• Molar Refractivity: 107.7689 cm^3
• Polarizability: 39.711143 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -2.73
• Polar Surface Area: 83.89 Å^2
• Rotatable Bonds: 4