2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide

• ChemBase ID: 574914
• Molecular Formular: C19H15F3N4O2
• Molecular Mass: 388.3432096
• Monoisotopic Mass: 388.1147104
• SMILES: C(c1cc(Oc2c(CNc3c(C(=O)N)cccn3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)c1cccnc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N4O2/c20-19(21,22)13-5-1-6-14(10-13)28-18-12(4-2-9-25-18)11-26-17-15(16(23)27)7-3-8-24-17/h1-10H,11H2,(H2,23,27)(H,24,26)
• InChIKey: DBPHHDASDFDCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carboxamide
• Synonyms: 2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6073177
• LogD (pH = 7.4): 3.799687
• Log P: 3.8028433
• Molar Refractivity: 98.4705 cm^3
• Polarizability: 35.38026 Å^3
• Polar Surface Area: 90.13 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: 2.77
• LOG S: -4.4
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6