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

• ChemBase ID: 616300
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H28N6O3/c1-15(2)27-12-4-7-20-18(26)16-14-28-17(23-16)13-24-8-10-25(11-9-24)19-21-5-3-6-22-19/h3,5-6,14-15H,4,7-13H2,1-2H3,(H,20,26)
• InChIKey: ZTPUBBBXVDVJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.245664
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4987193
• LogD (pH = 7.4): 0.66711414
• Log P: 0.66974974
• Molar Refractivity: 106.4754 cm^3
• Polarizability: 39.894257 Å^3
• Polar Surface Area: 96.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.3
• LOG S: -3.46
• Polar Surface Area: 96.62 Å^2
• Rotatable Bonds: 8