3-chloro-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridin-2-amine

• ChemBase ID: 660102
• Molecular Formular: C17H13ClFN3O
• Molecular Mass: 329.7560232
• Monoisotopic Mass: 329.07311795
• SMILES: c1(c(CNc2ncccc2Cl)cccn1)Oc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNc1ncccc1Cl
• InChI: InChI=1S/C17H13ClFN3O/c18-13-6-4-9-20-16(13)22-11-12-5-3-10-21-17(12)23-15-8-2-1-7-14(15)19/h1-10H,11H2,(H,20,22)
• InChIKey: JXKBNCOFVCIYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.445036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.083504
• LogD (pH = 7.4): 4.169872
• Log P: 4.171101
• Molar Refractivity: 88.4396 cm^3
• Polarizability: 32.99826 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: 3.54
• LOG S: -4.63
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5