(2E)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-phenylprop-2-enamide

• ChemBase ID: 858864
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: c12nc(cn1cccn2)C(NC(=O)/C=C/c1ccccc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-2-15(16-13-22-12-6-11-19-18(22)21-16)20-17(23)10-9-14-7-4-3-5-8-14/h3-13,15H,2H2,1H3,(H,20,23)/b10-9+
• InChIKey: AUMXVDOBFOOWRK-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-3-phenylprop-2-enamide
• Synonyms: (2E)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2830915
• LogD (pH = 7.4): 2.2840877
• Log P: 2.2841005
• Molar Refractivity: 91.6187 cm^3
• Polarizability: 34.087723 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.5
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 5