N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 739137
• Molecular Formular: C14H15N5OS2
• Molecular Mass: 333.4318
• Monoisotopic Mass: 333.07180213
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1nc(sc1)SC)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1csc(n1)SC
• InChI: InChI=1S/C14H15N5OS2/c1-3-9(10-7-19-6-4-5-15-13(19)17-10)16-12(20)11-8-22-14(18-11)21-2/h4-9H,3H2,1-2H3,(H,16,20)
• InChIKey: VDITWFVCXVCENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1833515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.134945
• LogD (pH = 7.4): 2.1359403
• Log P: 2.1359532
• Molar Refractivity: 88.9416 cm^3
• Polarizability: 33.11684 Å^3
• Polar Surface Area: 72.18 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: 1.58
• LOG S: -2.98
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5