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

• ChemBase ID: 373430
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12nc(cn1cccn2)CNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C19H22N4O2/c1-19(2,25)8-7-14-5-3-6-15(11-14)17(24)21-12-16-13-23-10-4-9-20-18(23)22-16/h3-6,9-11,13,25H,7-8,12H2,1-2H3,(H,21,24)
• InChIKey: MCGLLUDLCJXSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.732058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3494118
• LogD (pH = 7.4): 1.3505732
• Log P: 1.3505881
• Molar Refractivity: 98.084 cm^3
• Polarizability: 36.423206 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.94
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 6