N-{3-[methyl(phenyl)amino]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 775897
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C17H19N5O/c1-21(14-7-3-2-4-8-14)11-5-9-18-16(23)15-13-22-12-6-10-19-17(22)20-15/h2-4,6-8,10,12-13H,5,9,11H2,1H3,(H,18,23)
• InChIKey: SPFPUYRUQDGFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[methyl(phenyl)amino]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{3-[methyl(phenyl)amino]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-{3-[methyl(phenyl)amino]propyl}imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96902245
• LogD (pH = 7.4): 1.2325373
• Log P: 1.2371861
• Molar Refractivity: 91.7757 cm^3
• Polarizability: 33.35086 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.08
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6