5-(2-{4-[(2-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 342680
• Molecular Formular: C18H19FN4O4
• Molecular Mass: 374.3662632
• Monoisotopic Mass: 374.13903333
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(=O)N(Cc2c(F)cccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccccc1F)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H19FN4O4/c1-21-17(26)13(9-20-18(21)27)8-15(24)23-7-6-22(16(25)11-23)10-12-4-2-3-5-14(12)19/h2-5,9H,6-8,10-11H2,1H3,(H,20,27)
• InChIKey: WSIWHVCIBXXQAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(2-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-{4-[(2-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(2-fluorobenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-3-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.55795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65728885
• LogD (pH = 7.4): -0.6575834
• Log P: -0.6572851
• Molar Refractivity: 93.6653 cm^3
• Polarizability: 35.381004 Å^3
• Polar Surface Area: 90.03 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: 0.61
• LOG S: -2.45
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 4