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

• ChemBase ID: 749345
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c12nc(cn1cccn2)C(NC(=O)c1nc(sc1)Cc1ccccc1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H19N5OS/c1-2-15(16-12-25-10-6-9-21-20(25)24-16)23-19(26)17-13-27-18(22-17)11-14-7-4-3-5-8-14/h3-10,12-13,15H,2,11H2,1H3,(H,23,26)
• InChIKey: LZPNRPJCQFMSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4846325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.779881
• LogD (pH = 7.4): 2.7808778
• Log P: 2.7808905
• Molar Refractivity: 105.872 cm^3
• Polarizability: 39.507282 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.18
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 6