N'-(3-ethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]butanediamide

• ChemBase ID: 473987
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(cnc(c1)C)CNC(=O)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-14-5-4-6-15(9-14)22-18(24)8-7-17(23)21-12-16-11-19-13(2)10-20-16/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: OFVKWWXKYFCJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]succinamide
• Synonyms: N-(3-ethylphenyl)-N'-[(5-methylpyrazin-2-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9124976
• LogD (pH = 7.4): 0.9125125
• Log P: 0.9125128
• Molar Refractivity: 92.5435 cm^3
• Polarizability: 35.11428 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.83
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7