2-ethoxy-6-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 496073
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(N2CCN(Cc3c(c(OCC)ccc3)O)CC2)ncc(cn1)CCC
• Canonical SMILES: CCCc1cnc(nc1)N1CCN(CC1)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C20H28N4O2/c1-3-6-16-13-21-20(22-14-16)24-11-9-23(10-12-24)15-17-7-5-8-18(19(17)25)26-4-2/h5,7-8,13-14,25H,3-4,6,9-12,15H2,1-2H3
• InChIKey: ITLLNGMKUSDFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-ethoxy-6-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}phenol
• Synonyms: 2-ethoxy-6-{[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.210947
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5353135
• LogD (pH = 7.4): 3.224643
• Log P: 3.4948864
• Molar Refractivity: 105.1955 cm^3
• Polarizability: 39.685425 Å^3
• Polar Surface Area: 61.72 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: 2.82
• LOG S: -3.2
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7