N-[3-(phenylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 667162
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCCSc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCCSc1ccccc1
• InChI: InChI=1S/C16H16N4OS/c21-15(14-12-20-10-4-8-18-16(20)19-14)17-9-5-11-22-13-6-2-1-3-7-13/h1-4,6-8,10,12H,5,9,11H2,(H,17,21)
• InChIKey: XBDMLBAZNQUCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(phenylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[3-(phenylsulfanyl)propyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-[3-(phenylthio)propyl]imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6535693
• LogD (pH = 7.4): 1.6535811
• Log P: 1.6535814
• Molar Refractivity: 90.1552 cm^3
• Polarizability: 33.41194 Å^3
• Polar Surface Area: 59.29 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: 2.28
• LOG S: -3.42
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 6