N-(1,2-diphenylethyl)-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase ID: 483896
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: C(=O)(NC(Cc1ccccc1)c1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-2-22-21-23-14-18(15-24-21)20(26)25-19(17-11-7-4-8-12-17)13-16-9-5-3-6-10-16/h3-12,14-15,19H,2,13H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: LFHNGQORNWYUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-diphenylethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1,2-diphenylethyl)-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: N-(1,2-diphenylethyl)-2-(ethylamino)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4297092
• LogD (pH = 7.4): 3.4297972
• Log P: 3.4297984
• Molar Refractivity: 105.2362 cm^3
• Polarizability: 39.071312 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -4.64
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7