N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 757610
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1[nH]c(=O)c2c(n1)cccc2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H16N6O2/c1-2-12(14-10-24-9-5-8-19-18(24)22-14)21-17(26)15-20-13-7-4-3-6-11(13)16(25)23-15/h3-10,12H,2H2,1H3,(H,21,26)(H,20,23,25)
• InChIKey: WJRWZCZESMCEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 35.259842 Å^3
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.783959
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8780431
• LogD (pH = 7.4): 0.7508558
• Log P: 0.88104886
• Molar Refractivity: 97.7436 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.59