2-(ethylamino)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 731580
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(oc(cc1)CNC(=O)c1cnc(nc1)NCC)c1ccc(cc1)F
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c1-2-20-18-22-9-13(10-23-18)17(24)21-11-15-7-8-16(25-15)12-3-5-14(19)6-4-12/h3-10H,2,11H2,1H3,(H,21,24)(H,20,22,23)
• InChIKey: CPKMTQGLNFWOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-{[5-(4-fluorophenyl)furan-2-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-{[5-(4-fluorophenyl)-2-furyl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.50064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1269827
• LogD (pH = 7.4): 2.1270707
• Log P: 2.127072
• Molar Refractivity: 93.8194 cm^3
• Polarizability: 35.11111 Å^3
• Polar Surface Area: 80.05 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: 2.48
• LOG S: -3.8
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6