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

• ChemBase ID: 774520
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NCCC(O)C
• Canonical SMILES: CC(CCNC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)O
• InChI: InChI=1S/C17H24N6O3/c1-13(24)3-6-18-16(25)14-12-26-15(21-14)11-22-7-9-23(10-8-22)17-19-4-2-5-20-17/h2,4-5,12-13,24H,3,6-11H2,1H3,(H,18,25)
• InChIKey: CPSFFIYXGUASGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxybutyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-(3-hydroxybutyl)-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: N-(3-hydroxybutyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.245343
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.501215
• LogD (pH = 7.4): -0.33282033
• Log P: -0.3301847
• Molar Refractivity: 96.9756 cm^3
• Polarizability: 36.162086 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.4
• LOG S: -2.8
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 7