N-[2-(propan-2-yl)phenyl]-N'-[1-(pyrazin-2-yl)propan-2-yl]butanediamide

• ChemBase ID: 849656
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(NC(=O)CCC(=O)NC(Cc2nccnc2)C)c(C(C)C)cccc1
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCC(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)17-6-4-5-7-18(17)24-20(26)9-8-19(25)23-15(3)12-16-13-21-10-11-22-16/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: XSKXCMAZSZBMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yl)phenyl]-N'-[1-(pyrazin-2-yl)propan-2-yl]butanediamide
• IUPAC Traditional name: N-(2-isopropylphenyl)-N'-[1-(pyrazin-2-yl)propan-2-yl]succinamide
• Synonyms: N-(2-isopropylphenyl)-N'-(1-methyl-2-pyrazin-2-ylethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7217451
• LogD (pH = 7.4): 1.7217493
• Log P: 1.7217494
• Molar Refractivity: 101.6188 cm^3
• Polarizability: 38.87098 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.61
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8