(2S)-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}-2-phenylacetamide

• ChemBase ID: 437165
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: N(C(=O)c1cnc(nc1)NCC)[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H](c1ccccc1)C(=O)N
• InChI: InChI=1S/C15H17N5O2/c1-2-17-15-18-8-11(9-19-15)14(22)20-12(13(16)21)10-6-4-3-5-7-10/h3-9,12H,2H2,1H3,(H2,16,21)(H,20,22)(H,17,18,19)/t12-/m0/s1
• InChIKey: BIXZETCQODSOQD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-{[2-(ethylamino)pyrimidin-5-yl]formamido}-2-phenylacetamide
• Synonyms: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.70849
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.23980539
• LogD (pH = 7.4): 0.23989274
• Log P: 0.23989402
• Molar Refractivity: 83.8505 cm^3
• Polarizability: 30.707344 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.86
• LOG S: -2.12
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6