2-{3-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 609128
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(c(cnc1)CNC(=O)Nc1cc(CC(=O)N)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1cccc(c1)CC(=O)N)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)10-22-11-19-8-15(22)9-20-17(24)21-14-5-3-4-13(6-14)7-16(18)23/h3-6,8,11-12H,7,9-10H2,1-2H3,(H2,18,23)(H2,20,21,24)
• InChIKey: YXSZEQNOYFDIBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: 2-{3-[({[3-(2-methylpropyl)imidazol-4-yl]methyl}carbamoyl)amino]phenyl}acetamide
• Synonyms: 2-{3-[({[(1-isobutyl-1H-imidazol-5-yl)methyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.473474
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.45067823
• LogD (pH = 7.4): 0.893374
• Log P: 0.92587584
• Molar Refractivity: 93.71 cm^3
• Polarizability: 34.93538 Å^3
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.1
• LOG S: -3.0
• Polar Surface Area: 102.04 Å^2
• Rotatable Bonds: 7