N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 851650
• Molecular Formular: C20H20FN3O4
• Molecular Mass: 385.3889032
• Monoisotopic Mass: 385.14378436
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCC(c1occc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H20FN3O4/c1-23-16(12-18(25)24(2)20(23)27)19(26)22-10-9-15(17-4-3-11-28-17)13-5-7-14(21)8-6-13/h3-8,11-12,15H,9-10H2,1-2H3,(H,22,26)
• InChIKey: GNADZRPCNBBFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6399418
• LogD (pH = 7.4): 1.6399419
• Log P: 1.6399419
• Molar Refractivity: 101.0834 cm^3
• Polarizability: 37.609848 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.2
• Polar Surface Area: 86.24 Å^2
• Rotatable Bonds: 6