1-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclobutane-1-carboxamide

• ChemBase ID: 689372
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c(nc([nH]1)CNC(=O)C1(N)CCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C21H23N5O/c1-14-6-8-15(9-7-14)18-19(16-5-2-3-12-23-16)26-17(25-18)13-24-20(27)21(22)10-4-11-21/h2-3,5-9,12H,4,10-11,13,22H2,1H3,(H,24,27)(H,25,26)
• InChIKey: ORVIBOYSBMGJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclobutane-1-carboxamide
• Synonyms: 1-amino-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.083493
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.38146743
• LogD (pH = 7.4): 1.2280211
• Log P: 2.3686092
• Molar Refractivity: 103.7589 cm^3
• Polarizability: 43.023746 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.39
• LOG S: -3.88
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5