N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-imidazole-2-carboxamide

• ChemBase ID: 332344
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: C(=O)(c1ncc[nH]1)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1ncc[nH]1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C13H19N5O/c1-13(2,3)10(8-18-7-6-14-9-18)17-12(19)11-15-4-5-16-11/h4-7,9-10H,8H2,1-3H3,(H,15,16)(H,17,19)
• InChIKey: GGTQYSFPJHEYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1H-imidazole-2-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3617836
• LogD (pH = 7.4): 0.82707936
• Log P: 0.89563507
• Molar Refractivity: 72.2181 cm^3
• Polarizability: 27.461151 Å^3
• Polar Surface Area: 75.6 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: 0.82
• LOG S: -1.81
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5