N-(5-chloro-2-methylphenyl)-N'-{2-[(pyridin-3-yl)amino]ethyl}propanediamide

• ChemBase ID: 401997
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: C(=O)(Nc1cc(ccc1C)Cl)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NCCNc1cccnc1
• InChI: InChI=1S/C17H19ClN4O2/c1-12-4-5-13(18)9-15(12)22-17(24)10-16(23)21-8-7-20-14-3-2-6-19-11-14/h2-6,9,11,20H,7-8,10H2,1H3,(H,21,23)(H,22,24)
• InChIKey: VMHOTYIGEIQBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methylphenyl)-N'-{2-[(pyridin-3-yl)amino]ethyl}propanediamide
• IUPAC Traditional name: N-(5-chloro-2-methylphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]propanediamide
• Synonyms: N-(5-chloro-2-methylphenyl)-N'-[2-(pyridin-3-ylamino)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.086987
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4177214
• LogD (pH = 7.4): 1.6888274
• Log P: 1.6942108
• Molar Refractivity: 95.9559 cm^3
• Polarizability: 35.433773 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.42
• LOG S: -3.8
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 7