2-[2-(azepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 697228
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: c1(nc(cc(=O)[nH]1)c1ccc(cc1)F)c1c(CN2CCCCCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C23H24FN3O/c24-19-11-9-17(10-12-19)21-15-22(28)26-23(25-21)20-8-4-3-7-18(20)16-27-13-5-1-2-6-14-27/h3-4,7-12,15H,1-2,5-6,13-14,16H2,(H,25,26,28)
• InChIKey: QKKXEMIVTBXMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-[2-(azepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3H-pyrimidin-4-one
• Synonyms: 2-[2-(1-azepanylmethyl)phenyl]-6-(4-fluorophenyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.655437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6805937
• LogD (pH = 7.4): 2.0603514
• Log P: 3.1516404
• Molar Refractivity: 111.2054 cm^3
• Polarizability: 41.63673 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.35
• LOG S: -5.67
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4