5-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 705685
• Molecular Formular: C19H21FN4O3
• Molecular Mass: 372.3934432
• Monoisotopic Mass: 372.15976877
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H21FN4O3/c1-12-16(19(27)22-13(2)21-12)9-17(25)24-7-6-23(18(26)11-24)10-14-4-3-5-15(20)8-14/h3-5,8H,6-7,9-11H2,1-2H3,(H,21,22,27)
• InChIKey: BWFPZINLWIFJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(2-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.33276868
• LogD (pH = 7.4): -0.338494
• Log P: -0.3326814
• Molar Refractivity: 97.9681 cm^3
• Polarizability: 36.663765 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.5
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4