1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase ID: 348687
• Molecular Formular: C16H16F3N7O
• Molecular Mass: 379.3397496
• Monoisotopic Mass: 379.13684283
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N7O/c1-9-8-12(16(17,18)19)24-13(21-9)5-6-20-15(27)23-11-4-3-7-26-14(11)22-10(2)25-26/h3-4,7-8H,5-6H2,1-2H3,(H2,20,23,27)
• InChIKey: PKJSQBIUSVWERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC Traditional name: 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• Synonyms: N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.210379
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0164778
• LogD (pH = 7.4): 3.0165727
• Log P: 3.0166397
• Molar Refractivity: 103.4927 cm^3
• Polarizability: 32.8683 Å^3
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.3
• LOG S: -3.08
• Polar Surface Area: 97.1 Å^2
• Rotatable Bonds: 5