3-[2-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase ID: 472535
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)NCc1c(cc(nc1)C)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-13-10-14(2)21-11-16(13)12-22-19(25)23-17-7-5-4-6-15(17)8-9-18(24)20-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,24)(H2,22,23,25)
• InChIKey: NWEQKEDHCQBTJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC Traditional name: 3-[2-({[(4,6-dimethylpyridin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• Synonyms: 3-{2-[({[(4,6-dimethylpyridin-3-yl)methyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.258196
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9574133
• LogD (pH = 7.4): 1.7178293
• Log P: 1.7517294
• Molar Refractivity: 99.2103 cm^3
• Polarizability: 37.136417 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.17
• LOG S: -1.38
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 6