N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 372331
• Molecular Formular: C19H24FN3O3
• Molecular Mass: 361.4105632
• Monoisotopic Mass: 361.18016986
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H24FN3O3/c1-12-16(13(2)23-18(25)22-12)17(24)21-11-19(6-8-26-9-7-19)14-4-3-5-15(20)10-14/h3-5,10,12H,6-9,11H2,1-2H3,(H,21,24)(H2,22,23,25)
• InChIKey: SGLAICCRUMOMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.664199
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.629628
• LogD (pH = 7.4): 0.6296268
• Log P: 0.6296289
• Molar Refractivity: 96.7741 cm^3
• Polarizability: 36.526386 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.9
• LOG S: -3.46
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4