2-(4-{[butyl(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N-methylacetamide

• ChemBase ID: 792090
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N(Cc1ccncc1)CCCC)Nc1ccc(CC(=O)NC)cc1
• Canonical SMILES: CCCCN(C(=O)Nc1ccc(cc1)CC(=O)NC)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2/c1-3-4-13-24(15-17-9-11-22-12-10-17)20(26)23-18-7-5-16(6-8-18)14-19(25)21-2/h5-12H,3-4,13-15H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: LJIHUBDUILXJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[butyl(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N-methylacetamide
• IUPAC Traditional name: 2-(4-{[butyl(pyridin-4-ylmethyl)carbamoyl]amino}phenyl)-N-methylacetamide
• Synonyms: 2-[4-({[butyl(pyridin-4-ylmethyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.15
• LOG S: -1.47
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.1003532
• LogD (pH = 7.4): 2.2083244
• Log P: 2.2099442
• Molar Refractivity: 103.7469 cm^3
• Polarizability: 39.129726 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.372872
• H Acceptors: 3
• H Donor: 2