4-{[4-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase ID: 540305
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C22H31N5O2/c1-4-5-6-19-15-20(28)24-21(23-19)18-9-7-17(8-10-18)16-26-11-13-27(14-12-26)22(29)25(2)3/h7-10,15H,4-6,11-14,16H2,1-3H3,(H,23,24,28)
• InChIKey: IJSDIQRNKCQMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-{[4-(4-butyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• Synonyms: 4-[4-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]-N,N-dimethylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.073749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.859587
• LogD (pH = 7.4): 2.0003326
• Log P: 2.08804
• Molar Refractivity: 116.8994 cm^3
• Polarizability: 43.882805 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.93
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6