N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 457985
• Molecular Formular: C19H18FN3O3
• Molecular Mass: 355.3629232
• Monoisotopic Mass: 355.13321967
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C19H18FN3O3/c1-12-22-11-16(19(25)23-12)18(24)21-9-8-15(17-3-2-10-26-17)13-4-6-14(20)7-5-13/h2-7,10-11,15H,8-9H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: ZATHAHRWSIYPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.948148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.579956
• LogD (pH = 7.4): 3.5798423
• Log P: 3.5799615
• Molar Refractivity: 94.9127 cm^3
• Polarizability: 35.047966 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -4.16
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 6