2-[(propan-2-yl)amino]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 597823
• Molecular Formular: C15H16F3N5O
• Molecular Mass: 339.3156496
• Monoisotopic Mass: 339.13069482
• SMILES: N(C(=O)c1cnc(nc1)NC(C)C)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C15H16F3N5O/c1-9(2)22-14-20-7-11(8-21-14)13(24)23-12(15(16,17)18)10-4-3-5-19-6-10/h3-9,12H,1-2H3,(H,23,24)(H,20,21,22)
• InChIKey: NIMLWUWGUUJSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(isopropylamino)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(isopropylamino)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.58872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.509528
• LogD (pH = 7.4): 1.5698228
• Log P: 1.570663
• Molar Refractivity: 83.5806 cm^3
• Polarizability: 29.796083 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -1.74