3-({[4-(1H-imidazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide

• ChemBase ID: 549386
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1ccc(cc1)n1cncc1)C)C
• InChI: InChI=1S/C16H21N5O2/c1-12(10-15(22)17-2)20(3)16(23)19-13-4-6-14(7-5-13)21-9-8-18-11-21/h4-9,11-12H,10H2,1-3H3,(H,17,22)(H,19,23)
• InChIKey: WCNCAIDSBZCPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(1H-imidazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• IUPAC Traditional name: 3-({[4-(imidazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• Synonyms: 3-[({[4-(1H-imidazol-1-yl)phenyl]amino}carbonyl)(methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.78149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16089548
• LogD (pH = 7.4): 0.60368353
• Log P: 0.6362318
• Molar Refractivity: 99.2612 cm^3
• Polarizability: 33.846794 Å^3
• Polar Surface Area: 79.26 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: 0.13
• LOG S: -2.92
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5