2-acetamido-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide

• ChemBase ID: 503825
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: n1c([nH]cc1C)CNC(=O)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)NCc1[nH]cc(n1)C)C(C)C
• InChI: InChI=1S/C12H20N4O2/c1-7(2)11(16-9(4)17)12(18)14-6-10-13-5-8(3)15-10/h5,7,11H,6H2,1-4H3,(H,13,15)(H,14,18)(H,16,17)
• InChIKey: UAQNLYAPYIXAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• IUPAC Traditional name: 2-acetamido-3-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]butanamide
• Synonyms: N~2~-acetyl-N~1~-[(4-methyl-1H-imidazol-2-yl)methyl]valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629816
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2774984
• LogD (pH = 7.4): -0.6645612
• Log P: -0.6450963
• Molar Refractivity: 67.1415 cm^3
• Polarizability: 26.091 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.0
• LOG S: -2.35
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5