N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 421924
• Molecular Formular: C13H18N4OS2
• Molecular Mass: 310.43822
• Monoisotopic Mass: 310.09220322
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C13H18N4OS2/c1-4-5-11-16-10(8-20-11)12(18)14-6-9-7-15-13(19-3)17(9)2/h7-8H,4-6H2,1-3H3,(H,14,18)
• InChIKey: ADVVWDBYUVPKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3277757
• LogD (pH = 7.4): 2.421161
• Log P: 2.422522
• Molar Refractivity: 83.1119 cm^3
• Polarizability: 31.353703 Å^3
• Polar Surface Area: 59.81 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: 1.75
• LOG S: -2.96
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6