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

• ChemBase ID: 640721
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1ccc(cc1)C(C)C)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C26H30N4O2/c1-18(2)21-10-8-19(9-11-21)16-27-17-20-13-22(26(32)30(3)4)15-23(14-20)29-25(31)24-7-5-6-12-28-24/h5-15,18,27H,16-17H2,1-4H3,(H,29,31)
• InChIKey: VDRWRJIFHMPWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.838957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4826568
• LogD (pH = 7.4): 3.2130687
• Log P: 4.059132
• Molar Refractivity: 129.9858 cm^3
• Polarizability: 48.80882 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -5.95
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7