(2S)-2-[2-(6-ethoxypyridin-3-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 524636
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1(c(ncc1)c1cnc(cc1)OCC)[C@H](C(=O)N)C
• Canonical SMILES: CCOc1ccc(cn1)c1nccn1[C@H](C(=O)N)C
• InChI: InChI=1S/C13H16N4O2/c1-3-19-11-5-4-10(8-16-11)13-15-6-7-17(13)9(2)12(14)18/h4-9H,3H2,1-2H3,(H2,14,18)/t9-/m0/s1
• InChIKey: RBDANYOIYJIGJG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6-ethoxypyridin-3-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: (2S)-2-[2-(6-ethoxypyridin-3-yl)imidazol-1-yl]propanamide
• Synonyms: (2S)-2-[2-(6-ethoxypyridin-3-yl)-1H-imidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.233059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46230522
• LogD (pH = 7.4): 0.9068668
• Log P: 0.9189488
• Molar Refractivity: 80.7802 cm^3
• Polarizability: 27.611242 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -1.82
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5