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

• ChemBase ID: 505428
• Molecular Formular: C20H15F3N4O
• Molecular Mass: 384.3545096
• Monoisotopic Mass: 384.11979578
• SMILES: c1(c(C#N)ccc(n1)C)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: N#Cc1ccc(nc1NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H15F3N4O/c1-13-7-8-14(11-24)18(27-13)26-12-15-4-3-9-25-19(15)28-17-6-2-5-16(10-17)20(21,22)23/h2-10H,12H2,1H3,(H,26,27)
• InChIKey: ULJUVLJETCPTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.998526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.282862
• LogD (pH = 7.4): 4.2895827
• Log P: 4.2896695
• Molar Refractivity: 99.7052 cm^3
• Polarizability: 36.065876 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: 3.34
• LOG S: -5.12
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5