(2S)-2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-imidazol-4-yl)propanamide

• ChemBase ID: 481680
• Molecular Formular: C18H17F2N5O2
• Molecular Mass: 373.3566864
• Monoisotopic Mass: 373.13503125
• SMILES: c1(c(CNC(=O)[C@H](Cc2nc[nH]c2)N)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O2/c19-14-4-3-13(7-15(14)20)27-18-11(2-1-5-23-18)8-24-17(26)16(21)6-12-9-22-10-25-12/h1-5,7,9-10,16H,6,8,21H2,(H,22,25)(H,24,26)/t16-/m0/s1
• InChIKey: FEBCLSSJDHVYFV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-imidazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-imidazol-4-yl)propanamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.895868
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.398714
• LogD (pH = 7.4): 0.71005434
• Log P: 1.2926512
• Molar Refractivity: 93.655 cm^3
• Polarizability: 35.688457 Å^3
• Polar Surface Area: 105.92 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: 0.35
• LOG S: -3.53
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 7