4,6-dimethyl-2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 427800
• Molecular Formular: C21H17F3N4O
• Molecular Mass: 398.3810896
• Monoisotopic Mass: 398.13544584
• SMILES: c1(c(c(cc(n1)C)C)C#N)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H17F3N4O/c1-13-9-14(2)28-19(18(13)11-25)27-12-15-5-4-8-26-20(15)29-17-7-3-6-16(10-17)21(22,23)24/h3-10H,12H2,1-2H3,(H,27,28)
• InChIKey: OLBDAYVXMXKSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-[({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amino]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.12923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.740558
• LogD (pH = 7.4): 4.802243
• Log P: 4.8030906
• Molar Refractivity: 104.7464 cm^3
• Polarizability: 37.817566 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -5.61
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5