(2S)-2-[(2-ethylpyrimidin-5-yl)formamido]-3-phenylpropanamide

• ChemBase ID: 423745
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-2-14-18-9-12(10-19-14)16(22)20-13(15(17)21)8-11-6-4-3-5-7-11/h3-7,9-10,13H,2,8H2,1H3,(H2,17,21)(H,20,22)/t13-/m0/s1
• InChIKey: VQMRMBSDAZKRRX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2-ethylpyrimidin-5-yl)formamido]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[(2-ethylpyrimidin-5-yl)formamido]-3-phenylpropanamide
• Synonyms: N-[(2-ethyl-5-pyrimidinyl)carbonyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1240586
• LogD (pH = 7.4): 1.1240704
• Log P: 1.1240711
• Molar Refractivity: 82.9684 cm^3
• Polarizability: 31.320541 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.22
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 6