2-(ethylamino)-N-[2-(thiophen-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 789563
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: c1(C(=O)NCCc2sccc2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1cccs1
• InChI: InChI=1S/C13H16N4OS/c1-2-14-13-16-8-10(9-17-13)12(18)15-6-5-11-4-3-7-19-11/h3-4,7-9H,2,5-6H2,1H3,(H,15,18)(H,14,16,17)
• InChIKey: JEJJEKNKDWBYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[2-(thiophen-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[2-(thiophen-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[2-(2-thienyl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.714997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5583496
• LogD (pH = 7.4): 1.5584383
• Log P: 1.5584396
• Molar Refractivity: 77.9537 cm^3
• Polarizability: 28.156675 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -3.28
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6