2-cyclopropyl-6-oxo-N-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 397863
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: c1(C(=O)N(CC(F)(F)F)C(C)C)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CC(N(C(=O)c1cnc([nH]c1=O)C1CC1)CC(F)(F)F)C
• InChI: InChI=1S/C13H16F3N3O2/c1-7(2)19(6-13(14,15)16)12(21)9-5-17-10(8-3-4-8)18-11(9)20/h5,7-8H,3-4,6H2,1-2H3,(H,17,18,20)
• InChIKey: ACQKRPWWYYXYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-oxo-N-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-isopropyl-4-oxo-N-(2,2,2-trifluoroethyl)-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-isopropyl-6-oxo-N-(2,2,2-trifluoroethyl)-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.197012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2260716
• LogD (pH = 7.4): 1.1703746
• Log P: 1.2268441
• Molar Refractivity: 69.0563 cm^3
• Polarizability: 25.603148 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.0
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5