3-chloro-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine

• ChemBase ID: 557403
• Molecular Formular: C17H12ClF2N3O
• Molecular Mass: 347.7464864
• Monoisotopic Mass: 347.06369614
• SMILES: c1(c(CNc2ncccc2Cl)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNc1ncccc1Cl
• InChI: InChI=1S/C17H12ClF2N3O/c18-13-4-2-7-21-16(13)23-10-11-3-1-8-22-17(11)24-15-6-5-12(19)9-14(15)20/h1-9H,10H2,(H,21,23)
• InChIKey: CVBSGIGCEOSFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine
• Synonyms: 3-chloro-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.445036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2262053
• LogD (pH = 7.4): 4.312574
• Log P: 4.313803
• Molar Refractivity: 88.656 cm^3
• Polarizability: 32.73181 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -5.04
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5