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

• ChemBase ID: 480604
• Molecular Formular: C18H16ClN3O
• Molecular Mass: 325.79214
• Monoisotopic Mass: 325.09818983
• SMILES: c1(c(CNc2ncccc2Cl)cccn1)Oc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNc1ncccc1Cl
• InChI: InChI=1S/C18H16ClN3O/c1-13-6-2-3-9-16(13)23-18-14(7-4-11-21-18)12-22-17-15(19)8-5-10-20-17/h2-11H,12H2,1H3,(H,20,22)
• InChIKey: SSAOYSXTCWFLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.445038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4542127
• LogD (pH = 7.4): 4.5405912
• Log P: 4.5418205
• Molar Refractivity: 93.2644 cm^3
• Polarizability: 35.08109 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: 3.99
• LOG S: -4.98
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5