6-(benzyloxy)-1-cyclohexyl-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one

• ChemBase ID: 333065
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C27H30N4O4/c32-25-18-29(26(33)23-15-28-24-13-7-8-14-30(24)27(23)34)16-22(35-19-20-9-3-1-4-10-20)17-31(25)21-11-5-2-6-12-21/h1,3-4,7-10,13-15,21-22H,2,5-6,11-12,16-19H2
• InChIKey: MXEOPLBMLJFJSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1-cyclohexyl-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one
• IUPAC Traditional name: 6-(benzyloxy)-1-cyclohexyl-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one
• Synonyms: 3-{[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.401945
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2491217
• LogD (pH = 7.4): 2.249122
• Log P: 2.249122
• Molar Refractivity: 132.6907 cm^3
• Polarizability: 50.41682 Å^3
• Polar Surface Area: 82.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.17
• LOG S: -3.32
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5