5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 356054
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H21FN4O2/c1-13-20-12-14(18(25)21-13)11-17(24)23-8-2-7-22(9-10-23)16-5-3-15(19)4-6-16/h3-6,12H,2,7-11H2,1H3,(H,20,21,25)
• InChIKey: LOPKWUNHXPDRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56825745
• LogD (pH = 7.4): 0.5862186
• Log P: 0.59210443
• Molar Refractivity: 93.2192 cm^3
• Polarizability: 34.719074 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.61
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3