N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 702567
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C17H22N6O/c1-12-14(23-8-5-6-19-16(23)20-12)15(24)21-13(17(2,3)4)10-22-9-7-18-11-22/h5-9,11,13H,10H2,1-4H3,(H,21,24)
• InChIKey: OEWAGHXIYHPIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.878267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.009544412
• LogD (pH = 7.4): 0.45490372
• Log P: 0.5219806
• Molar Refractivity: 92.9867 cm^3
• Polarizability: 34.484547 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.77
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5