3-({2-methyl-3-[(pyridin-2-ylmethyl)amino]phenyl}formamido)-N-(2-methylphenyl)propanamide

• ChemBase ID: 707565
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C24H26N4O2/c1-17-8-3-4-11-21(17)28-23(29)13-15-26-24(30)20-10-7-12-22(18(20)2)27-16-19-9-5-6-14-25-19/h3-12,14,27H,13,15-16H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: UIDBOXLUHIUPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-methyl-3-[(pyridin-2-ylmethyl)amino]phenyl}formamido)-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-({2-methyl-3-[(pyridin-2-ylmethyl)amino]phenyl}formamido)-N-(2-methylphenyl)propanamide
• Synonyms: 2-methyl-N-{3-[(2-methylphenyl)amino]-3-oxopropyl}-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.26985
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.268925
• LogD (pH = 7.4): 3.2845504
• Log P: 3.2847536
• Molar Refractivity: 121.3041 cm^3
• Polarizability: 44.680954 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.0
• LOG S: -2.54
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8