N'-(4-methylphenyl)-N-{3-[(pyridin-3-yl)amino]propyl}propanediamide

• ChemBase ID: 715903
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(CC(=O)NCCCNc1cnccc1)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCCCNc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-14-5-7-15(8-6-14)22-18(24)12-17(23)21-11-3-10-20-16-4-2-9-19-13-16/h2,4-9,13,20H,3,10-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: WLPNNRPHKPXFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-methylphenyl)-N-{3-[(pyridin-3-yl)amino]propyl}propanediamide
• IUPAC Traditional name: N'-(4-methylphenyl)-N-[3-(pyridin-3-ylamino)propyl]propanediamide
• Synonyms: N-(4-methylphenyl)-N'-[3-(pyridin-3-ylamino)propyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.217626
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.84092677
• LogD (pH = 7.4): 1.1437362
• Log P: 1.1501257
• Molar Refractivity: 96.0165 cm^3
• Polarizability: 35.38455 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: 2.41
• LOG S: -3.64
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 8