N-ethyl-3-methyl-4-[({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}carbamoyl)amino]benzamide

• ChemBase ID: 858969
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(c(cnc1)CNC(=O)Nc1c(cc(C(=O)NCC)cc1)C)CC(C)C
• Canonical SMILES: CCNC(=O)c1ccc(c(c1)C)NC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-5-21-18(25)15-6-7-17(14(4)8-15)23-19(26)22-10-16-9-20-12-24(16)11-13(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H,21,25)(H2,22,23,26)
• InChIKey: LCNSALOHFAGLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.564418
• LogD (pH = 7.4): 2.0071135
• Log P: 2.0396159
• Molar Refractivity: 104.3451 cm^3
• Polarizability: 38.323257 Å^3
• Polar Surface Area: 88.05 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: 1.93
• LOG S: -3.46
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7