6-[(3-fluorophenyl)methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 338897
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H22FN3O2/c23-19-6-2-3-16(12-19)13-20-14-21(27)25-22(24-20)18-5-1-4-17(11-18)15-26-7-9-28-10-8-26/h1-6,11-12,14H,7-10,13,15H2,(H,24,25,27)
• InChIKey: FYAVGEPCWGRJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-fluorophenyl)methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[(3-fluorophenyl)methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(3-fluorobenzyl)-2-[3-(4-morpholinylmethyl)phenyl]-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.820881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9251602
• LogD (pH = 7.4): 2.9890885
• Log P: 3.0690877
• Molar Refractivity: 108.2919 cm^3
• Polarizability: 40.427288 Å^3
• Polar Surface Area: 53.93 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: 2.77
• LOG S: -4.33
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5