N'-(3-ethylphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)butanediamide

• ChemBase ID: 519149
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(N(Cc1nccnc1)C)CCC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)N(Cc1nccnc1)C
• InChI: InChI=1S/C18H22N4O2/c1-3-14-5-4-6-15(11-14)21-17(23)7-8-18(24)22(2)13-16-12-19-9-10-20-16/h4-6,9-12H,3,7-8,13H2,1-2H3,(H,21,23)
• InChIKey: QPIQOXVETWKPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-ethylphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)butanediamide
• IUPAC Traditional name: N'-(3-ethylphenyl)-N-methyl-N-(pyrazin-2-ylmethyl)succinamide
• Synonyms: N'-(3-ethylphenyl)-N-methyl-N-(2-pyrazinylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0048158
• LogD (pH = 7.4): 1.0048186
• Log P: 1.0048187
• Molar Refractivity: 92.8487 cm^3
• Polarizability: 35.18961 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -3.56
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6