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

• ChemBase ID: 561137
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: C1(C(C1)(C)C)(CNC(=O)c1nc(oc1)CN1CCN(c2ncccn2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ncccn1)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C25H30N6O2/c1-24(2)17-25(24,19-7-4-3-5-8-19)18-28-22(32)20-16-33-21(29-20)15-30-11-13-31(14-12-30)23-26-9-6-10-27-23/h3-10,16H,11-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: IXBVQJQWCQOLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.234873
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5918148
• LogD (pH = 7.4): 2.7601955
• Log P: 2.762831
• Molar Refractivity: 126.8579 cm^3
• Polarizability: 48.01609 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -4.99
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 7