N-[3-(dimethylcarbamoyl)-5-{[(4-phenylbutan-2-yl)amino]methyl}phenyl]pyridine-2-carboxamide

• ChemBase ID: 726650
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(CCc1ccccc1)C)N(C)C
• Canonical SMILES: CC(CCc1ccccc1)NCc1cc(cc(c1)C(=O)N(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C26H30N4O2/c1-19(12-13-20-9-5-4-6-10-20)28-18-21-15-22(26(32)30(2)3)17-23(16-21)29-25(31)24-11-7-8-14-27-24/h4-11,14-17,19,28H,12-13,18H2,1-3H3,(H,29,31)
• InChIKey: LZMSEVVHKUKTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylcarbamoyl)-5-{[(4-phenylbutan-2-yl)amino]methyl}phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(dimethylcarbamoyl)-5-{[(4-phenylbutan-2-yl)amino]methyl}phenyl]pyridine-2-carboxamide
• Synonyms: N-(3-[(dimethylamino)carbonyl]-5-{[(1-methyl-3-phenylpropyl)amino]methyl}phenyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8399515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8906736
• LogD (pH = 7.4): 2.3009417
• Log P: 3.9639277
• Molar Refractivity: 129.5698 cm^3
• Polarizability: 48.814358 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -5.59
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9