6-tert-butyl-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase ID: 491660
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1cc(nc(=O)[nH]1)C(C)(C)C)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C18H22N6O2/c1-5-11(13-10-24-8-6-7-19-16(24)21-13)20-15(25)12-9-14(18(2,3)4)23-17(26)22-12/h6-11H,5H2,1-4H3,(H,20,25)(H,22,23,26)
• InChIKey: BDRTUQKIBFBQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: 6-tert-butyl-N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-oxo-3H-pyrimidine-4-carboxamide
• Synonyms: 6-tert-butyl-N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.564551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1835052
• LogD (pH = 7.4): 1.1594509
• Log P: 1.1848458
• Molar Refractivity: 99.1218 cm^3
• Polarizability: 36.70611 Å^3
• Polar Surface Area: 100.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.77
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 5