2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 327096
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c1-2-17-21-11-14(12-22-17)18(24)23-13-19(6-8-25-9-7-19)15-4-3-5-16(20)10-15/h3-5,10-12H,2,6-9,13H2,1H3,(H,23,24)
• InChIKey: SLZWZOYAJLSWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2977252
• LogD (pH = 7.4): 2.2977371
• Log P: 2.2977378
• Molar Refractivity: 93.9517 cm^3
• Polarizability: 35.27226 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.67
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5