1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 643219
• Molecular Formular: C15H14F3N3O2
• Molecular Mass: 325.2857696
• Monoisotopic Mass: 325.10381136
• SMILES: c1(c(=O)n(CC2Oc3c(c(nc(n3)C)C)C2)ccc1)C(F)(F)F
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2/c1-8-11-6-10(23-13(11)20-9(2)19-8)7-21-5-3-4-12(14(21)22)15(16,17)18/h3-5,10H,6-7H2,1-2H3
• InChIKey: PTCBCCWHCVTPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2372677
• LogD (pH = 7.4): 2.2829165
• Log P: 2.2835307
• Molar Refractivity: 77.9573 cm^3
• Polarizability: 28.003708 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.87
• LOG S: -3.17
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3