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

• ChemBase ID: 831153
• Molecular Formular: C14H14F3N5O
• Molecular Mass: 325.2890696
• Monoisotopic Mass: 325.11504475
• SMILES: N(C(=O)c1cnc(nc1)NCC)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C14H14F3N5O/c1-2-19-13-20-7-10(8-21-13)12(23)22-11(14(15,16)17)9-4-3-5-18-6-9/h3-8,11H,2H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: IHVVEEVHPPAAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0929468
• LogD (pH = 7.4): 1.1532477
• Log P: 1.1540879
• Molar Refractivity: 79.1618 cm^3
• Polarizability: 27.989054 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.25
• LOG S: -1.34
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6