N-[3-(dimethylcarbamoyl)-5-({[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]amino}methyl)phenyl]pyridine-2-carboxamide

• ChemBase ID: 851716
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(Cc1cc(c(cc1)O)OC)C)N(C)C
• Canonical SMILES: COc1cc(ccc1O)CC(NCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C26H30N4O4/c1-17(11-18-8-9-23(31)24(14-18)34-4)28-16-19-12-20(26(33)30(2)3)15-21(13-19)29-25(32)22-7-5-6-10-27-22/h5-10,12-15,17,28,31H,11,16H2,1-4H3,(H,29,32)
• InChIKey: BYCBJOPCSHXOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.238575
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.026612766
• LogD (pH = 7.4): 1.5072654
• Log P: 2.8110645
• Molar Refractivity: 133.4129 cm^3
• Polarizability: 50.088394 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.8
• LOG S: -4.26
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 8