N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 843924
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: c1(nc2n(c1)cccn2)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C15H19N7O2/c1-11(13-20-17-10-22(13)7-4-8-24-2)18-14(23)12-9-21-6-3-5-16-15(21)19-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,18,23)
• InChIKey: CCGCUYJCNASWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2085193
• LogD (pH = 7.4): -1.2083976
• Log P: -1.208396
• Molar Refractivity: 90.8028 cm^3
• Polarizability: 32.521786 Å^3
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.65
• LOG S: -2.36
• Polar Surface Area: 99.23 Å^2
• Rotatable Bonds: 7