6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 384728
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: n12c(=O)c(C(=O)N3CC(Cc4nc5c([nH]4)cccc5)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H19N7O2/c27-17(13-9-20-19-21-11-22-26(19)18(13)28)25-7-3-4-12(10-25)8-16-23-14-5-1-2-6-15(14)24-16/h1-2,5-6,9,11-12H,3-4,7-8,10H2,(H,23,24)(H,20,21,22)
• InChIKey: BJTMSNWZGGHDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[3-(1H-benzimidazol-2-ylmethyl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9521078
• LogD (pH = 7.4): 1.1820298
• Log P: 1.1872388
• Molar Refractivity: 103.5564 cm^3
• Polarizability: 39.295067 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.39
• Polar Surface Area: 112.04 Å^2
• Rotatable Bonds: 3