2-(dimethylamino)-2-(4-methylphenyl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide

• ChemBase ID: 537472
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCCCNc1cnccc1
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCCNc1cccnc1)C
• InChI: InChI=1S/C19H26N4O/c1-15-7-9-16(10-8-15)18(23(2)3)19(24)22-13-5-12-21-17-6-4-11-20-14-17/h4,6-11,14,18,21H,5,12-13H2,1-3H3,(H,22,24)
• InChIKey: KBQNFBAWWAPFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-methylphenyl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(pyridin-3-ylamino)propyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(4-methylphenyl)-N-[3-(3-pyridinylamino)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.521307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53345555
• LogD (pH = 7.4): 1.3539402
• Log P: 1.6515234
• Molar Refractivity: 99.182 cm^3
• Polarizability: 37.55883 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.2
• LOG S: -2.6
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8