N,N-dimethyl-5-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide

• ChemBase ID: 847145
• Molecular Formular: C13H13F3N4O2
• Molecular Mass: 314.2631296
• Monoisotopic Mass: 314.09906034
• SMILES: c1(C(=O)N(C)C)oc(cc1)CNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CNc1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C13H13F3N4O2/c1-20(2)11(21)9-4-3-8(22-9)7-18-12-17-6-5-10(19-12)13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18,19)
• InChIKey: HLCYSALMABIEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide
• Synonyms: N,N-dimethyl-5-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.54755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4670398
• LogD (pH = 7.4): 1.467703
• Log P: 1.4677117
• Molar Refractivity: 74.2166 cm^3
• Polarizability: 25.87206 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.05
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5