N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 600340
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C15H20N4O2S/c1-10-8-16-12(17-10)9-19(4)14(21)15(2,3)18-13(20)11-6-5-7-22-11/h5-8H,9H2,1-4H3,(H,16,17)(H,18,20)
• InChIKey: CFEPTDYBGNNGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N,2-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-(1,1-dimethyl-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}-2-oxoethyl)thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2624381
• LogD (pH = 7.4): 0.8716914
• Log P: 0.8909062
• Molar Refractivity: 85.3163 cm^3
• Polarizability: 32.314987 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.92
• LOG S: -2.33
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5