N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 774067
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c12nc(cn1cccn2)CNC(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C14H15N5OS/c1-2-4-12-18-11(9-21-12)13(20)16-7-10-8-19-6-3-5-15-14(19)17-10/h3,5-6,8-9H,2,4,7H2,1H3,(H,16,20)
• InChIKey: YXFDWMPQGNPCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.429203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99919033
• LogD (pH = 7.4): 1.0003537
• Log P: 1.0003686
• Molar Refractivity: 81.3601 cm^3
• Polarizability: 29.959 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: 1.08
• LOG S: -2.32
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 5