2-methoxy-N-[4-methyl-3-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 428155
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: C(=O)(Nc1cc(NC(=O)COC)ccc1C)NC(Cc1nccnc1)C
• Canonical SMILES: Cc1ccc(cc1NC(=O)NC(Cc1cnccn1)C)NC(=O)COC
• InChI: InChI=1S/C18H23N5O3/c1-12-4-5-14(22-17(24)11-26-3)9-16(12)23-18(25)21-13(2)8-15-10-19-6-7-20-15/h4-7,9-10,13H,8,11H2,1-3H3,(H,22,24)(H2,21,23,25)
• InChIKey: QUQSLVFXDRIVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[4-methyl-3-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: 2-methoxy-N-[4-methyl-3-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]acetamide
• Synonyms: 2-methoxy-N-[4-methyl-3-({[(1-methyl-2-pyrazin-2-ylethyl)amino]carbonyl}amino)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902635
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7022805
• LogD (pH = 7.4): 0.7022835
• Log P: 0.7022849
• Molar Refractivity: 99.7468 cm^3
• Polarizability: 37.034687 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.87
• LOG S: -2.55
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 7