(2S)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pentanamide

• ChemBase ID: 840018
• Molecular Formular: C17H19F2N3O2
• Molecular Mass: 335.3484664
• Monoisotopic Mass: 335.1445333
• SMILES: c1(c(CNC(=O)[C@@H](N)CCC)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CCC[C@@H](C(=O)NCc1cccnc1Oc1ccc(cc1F)F)N
• InChI: InChI=1S/C17H19F2N3O2/c1-2-4-14(20)16(23)22-10-11-5-3-8-21-17(11)24-15-7-6-12(18)9-13(15)19/h3,5-9,14H,2,4,10,20H2,1H3,(H,22,23)/t14-/m0/s1
• InChIKey: LQCCZIRZENIMRV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pentanamide
• IUPAC Traditional name: (2S)-2-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pentanamide
• Synonyms: N~1~-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-L-norvalinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.455907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.008585004
• LogD (pH = 7.4): 1.6186608
• Log P: 2.6920624
• Molar Refractivity: 85.784 cm^3
• Polarizability: 32.923405 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.32
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7