2-[(propan-2-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

• ChemBase ID: 681627
• Molecular Formular: C10H13F3N4O
• Molecular Mass: 262.2316296
• Monoisotopic Mass: 262.10414572
• SMILES: c1(ncc(C(=O)NCC(F)(F)F)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCC(F)(F)F)C
• InChI: InChI=1S/C10H13F3N4O/c1-6(2)17-9-14-3-7(4-15-9)8(18)16-5-10(11,12)13/h3-4,6H,5H2,1-2H3,(H,16,18)(H,14,15,17)
• InChIKey: DFGOOSDVSCNQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(isopropylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• Synonyms: 2-(isopropylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0040121
• LogD (pH = 7.4): 1.0040939
• Log P: 1.0040952
• Molar Refractivity: 61.4547 cm^3
• Polarizability: 21.254662 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.04
• LOG S: -2.0
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5