N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 421699
• Molecular Formular: C31H32N4O6
• Molecular Mass: 556.60898
• Monoisotopic Mass: 556.23218476
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2cnc3n(c2=O)cccc3)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C31H32N4O6/c1-39-24-15-22(16-25(17-24)40-2)20-41-23-11-9-21(10-12-23)19-35(27-7-3-5-13-32-29(27)36)31(38)26-18-33-28-8-4-6-14-34(28)30(26)37/h4,6,8-12,14-18,27H,3,5,7,13,19-20H2,1-2H3,(H,32,36)/t27-/m0/s1
• InChIKey: RKKOUWGLIXFTSX-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-4-oxo-N-[(3S)-2-oxoazepan-3-yl]pyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-4-oxo-N-[(3S)-2-oxo-3-azepanyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.836388
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6986902
• LogD (pH = 7.4): 2.6986904
• Log P: 2.6986904
• Molar Refractivity: 153.9246 cm^3
• Polarizability: 58.398315 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.56
• LOG S: -2.9
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 7