N'-(2-ethoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]propanediamide

• ChemBase ID: 680331
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C(=O)(Nc1c(OCC)cccc1)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H20N4O3/c1-3-24-15-7-5-4-6-14(15)21-17(23)8-16(22)20-11-13-10-18-12(2)9-19-13/h4-7,9-10H,3,8,11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: WOQNMHVESLKYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[(5-methylpyrazin-2-yl)methyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.139309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22100987
• LogD (pH = 7.4): 0.22101738
• Log P: 0.2210251
• Molar Refractivity: 89.5639 cm^3
• Polarizability: 34.048634 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.03
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7