N-[3-(methylsulfanyl)propyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 705228
• Molecular Formular: C17H24N6O2S
• Molecular Mass: 376.47646
• Monoisotopic Mass: 376.16814504
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H24N6O2S/c1-26-11-3-6-18-16(24)14-13-25-15(21-14)12-22-7-9-23(10-8-22)17-19-4-2-5-20-17/h2,4-5,13H,3,6-12H2,1H3,(H,18,24)
• InChIKey: PJOMXCFVQNMPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-[3-(methylthio)propyl]-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.246392
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7205876
• LogD (pH = 7.4): 0.88898325
• Log P: 0.8916189
• Molar Refractivity: 103.2364 cm^3
• Polarizability: 38.56916 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.59
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7