3-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxy}benzene-1-carboximidamide

• ChemBase ID: 4014
• Molecular Formular: C20H17F2N5O2
• Molecular Mass: 397.3780864
• Monoisotopic Mass: 397.13503125
• SMILES: c1(F)c(c(F)c(nc1Oc1cc(ccc1)C(=N)N)Oc1cccc(c1)C(=N)N)C
• Canonical SMILES: Fc1c(Oc2cccc(c2)C(=N)N)nc(c(c1C)F)Oc1cccc(c1)C(=N)N
• InChI: InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)
• InChIKey: ZXIHYCYAQUQHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxy}benzene-1-carboximidamide
• IUPAC Traditional name: 3-{[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxy}benzenecarboximidamide
• Synonyms: ZK-805623

Database IDs

• PubChem SID: 46504634; 160967449
• PubChem CID: 448061; 4470378

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2454355
• LogD (pH = 7.4): -1.195395
• Log P: 3.584825
• Molar Refractivity: 125.8287 cm^3
• Polarizability: 38.635384 Å^3
• Polar Surface Area: 131.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.2
• LOG S: -5.14
• Solubility (Water): 3.15e-03 g/l

DETAILS

DrugBank - DB04432

Drug information: experimental