3-(3-methoxyquinoxalin-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

• ChemBase ID: 669396
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: [nH]1c(=O)cc(nc1C)CNC(=O)CCc1nc2c(nc1OC)cccc2
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C18H19N5O3/c1-11-20-12(9-17(25)21-11)10-19-16(24)8-7-15-18(26-2)23-14-6-4-3-5-13(14)22-15/h3-6,9H,7-8,10H2,1-2H3,(H,19,24)(H,20,21,25)
• InChIKey: KOBRUQFQKOMQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyquinoxalin-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3-methoxyquinoxalin-2-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
• Synonyms: 3-(3-methoxyquinoxalin-2-yl)-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.279328
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.27341372
• LogD (pH = 7.4): 0.2684437
• Log P: 0.27348685
• Molar Refractivity: 94.882 cm^3
• Polarizability: 37.32932 Å^3
• Polar Surface Area: 105.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.2
• LOG S: -3.26
• Polar Surface Area: 109.86 Å^2
• Rotatable Bonds: 6