N-methyl-N'-(4-methylphenyl)-N-(pyrazin-2-ylmethyl)propanediamide

• ChemBase ID: 766175
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1nccnc1)C
• Canonical SMILES: O=C(CC(=O)N(Cc1nccnc1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H18N4O2/c1-12-3-5-13(6-4-12)19-15(21)9-16(22)20(2)11-14-10-17-7-8-18-14/h3-8,10H,9,11H2,1-2H3,(H,19,21)
• InChIKey: MEYMZTUSKGDXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N'-(4-methylphenyl)-N-(pyrazin-2-ylmethyl)propanediamide
• IUPAC Traditional name: N-methyl-N'-(4-methylphenyl)-N-(pyrazin-2-ylmethyl)propanediamide
• Synonyms: N-methyl-N'-(4-methylphenyl)-N-(pyrazin-2-ylmethyl)malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6276128
• LogD (pH = 7.4): 0.6276149
• Log P: 0.6276157
• Molar Refractivity: 83.6985 cm^3
• Polarizability: 31.512575 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.39
• LOG S: -1.71
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5