N-{4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)methyl]phenyl}butanamide

• ChemBase ID: 667137
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(ncccc1C)NCCNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C20H26N4O2/c1-3-5-18(25)24-17-9-7-16(8-10-17)14-19(26)21-12-13-23-20-15(2)6-4-11-22-20/h4,6-11H,3,5,12-14H2,1-2H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: IAFMJWRUPFDTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)methyl]phenyl}butanamide
• IUPAC Traditional name: N-{4-[({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)methyl]phenyl}butanamide
• Synonyms: N-{4-[2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)-2-oxoethyl]phenyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160684
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3223991
• LogD (pH = 7.4): 2.4047768
• Log P: 2.575248
• Molar Refractivity: 105.656 cm^3
• Polarizability: 39.062637 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.61
• LOG S: -4.01
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 9