3-[(2-fluorophenyl)formamido]-N-[(5-methylpyrazin-2-yl)methyl]propanamide

• ChemBase ID: 494768
• Molecular Formular: C16H17FN4O2
• Molecular Mass: 316.3301832
• Monoisotopic Mass: 316.13355402
• SMILES: c1(C(=O)NCCC(=O)NCc2ncc(nc2)C)c(F)cccc1
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H17FN4O2/c1-11-8-20-12(9-19-11)10-21-15(22)6-7-18-16(23)13-4-2-3-5-14(13)17/h2-5,8-9H,6-7,10H2,1H3,(H,18,23)(H,21,22)
• InChIKey: XDZFPEBPVGGENZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• Synonyms: 2-fluoro-N-(3-{[(5-methylpyrazin-2-yl)methyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17605126
• LogD (pH = 7.4): -0.17603686
• Log P: -0.17603607
• Molar Refractivity: 82.1205 cm^3
• Polarizability: 31.030235 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -2.95
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6