6-ethyl-2-[4-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 654660
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccc(CN2CCN(CCn3cncc3)CC2)cc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)CCn1cncc1
• InChI: InChI=1S/C22H28N6O/c1-2-20-15-21(29)25-22(24-20)19-5-3-18(4-6-19)16-27-12-9-26(10-13-27)11-14-28-8-7-23-17-28/h3-8,15,17H,2,9-14,16H2,1H3,(H,24,25,29)
• InChIKey: OFIIOWWKPAAAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-[4-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-2-[4-({4-[2-(imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-ethyl-2-[4-({4-[2-(1H-imidazol-1-yl)ethyl]piperazin-1-yl}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.128266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1983647
• LogD (pH = 7.4): 0.86388355
• Log P: 1.4758584
• Molar Refractivity: 116.8966 cm^3
• Polarizability: 43.86936 Å^3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.63
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 7