methyl (2S)-2-phenyl-2-({[(pyrazin-2-yl)carbamoyl]methyl}amino)acetate

• ChemBase ID: 745647
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: N([C@H](C(=O)OC)c1ccccc1)CC(=O)Nc1nccnc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NCC(=O)Nc1cnccn1
• InChI: InChI=1S/C15H16N4O3/c1-22-15(21)14(11-5-3-2-4-6-11)18-10-13(20)19-12-9-16-7-8-17-12/h2-9,14,18H,10H2,1H3,(H,17,19,20)/t14-/m0/s1
• InChIKey: XDIVBZXFKMDIDK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-phenyl-2-({[(pyrazin-2-yl)carbamoyl]methyl}amino)acetate
• IUPAC Traditional name: methyl (2S)-2-phenyl-2-({[(pyrazin-2-yl)carbamoyl]methyl}amino)acetate
• Synonyms: methyl (2S)-{[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino}(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.33722
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40726545
• LogD (pH = 7.4): 0.43836644
• Log P: 0.43882617
• Molar Refractivity: 80.2666 cm^3
• Polarizability: 30.85 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: 6
• H Donor: 2
• Log P: 0.93
• LOG S: -2.18
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 7