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

• ChemBase ID: 621423
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-12-3-2-4-15-21-11-14(18(25)23(12)15)17(24)22-9-5-13(6-10-22)16-19-7-8-20-16/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,20)
• InChIKey: QONDKINPYSPAHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52616763
• LogD (pH = 7.4): 0.19684161
• Log P: 0.24208848
• Molar Refractivity: 95.6298 cm^3
• Polarizability: 35.020184 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.2
• LOG S: -2.8
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2