3-(3-hydroxy-3-methylbutyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)benzamide

• ChemBase ID: 857762
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1cc(CCC(O)(C)C)ccc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H26N4O2/c1-4-17(18-14-25-12-6-11-22-20(25)24-18)23-19(26)16-8-5-7-15(13-16)9-10-21(2,3)27/h5-8,11-14,17,27H,4,9-10H2,1-3H3,(H,23,26)
• InChIKey: GTURDKSEOGBIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4408662
• LogD (pH = 7.4): 2.4418619
• Log P: 2.4418747
• Molar Refractivity: 107.1019 cm^3
• Polarizability: 40.103107 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -3.9
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 7