4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(4-fluorophenyl)piperazine-2-carboxamide

• ChemBase ID: 836960
• Molecular Formular: C18H22FN5O
• Molecular Mass: 343.3985832
• Monoisotopic Mass: 343.18083857
• SMILES: c1(nc(c(cn1)C)CC)N1CC(C(=O)Nc2ccc(F)cc2)NCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCNC(C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O/c1-3-15-12(2)10-21-18(23-15)24-9-8-20-16(11-24)17(25)22-14-6-4-13(19)5-7-14/h4-7,10,16,20H,3,8-9,11H2,1-2H3,(H,22,25)
• InChIKey: HDEWSCXKRPNDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(4-fluorophenyl)piperazine-2-carboxamide
• Synonyms: 4-(4-ethyl-5-methyl-2-pyrimidinyl)-N-(4-fluorophenyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1758305
• LogD (pH = 7.4): 2.6836162
• Log P: 2.9129078
• Molar Refractivity: 96.4355 cm^3
• Polarizability: 35.52218 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -4.62
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4