3-(4-methyl-1,3-thiazol-5-yl)-N-{3-[(pyridin-3-yl)amino]propyl}propanamide

• ChemBase ID: 335105
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c(c(sc1)CCC(=O)NCCCNc1cnccc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCCNc1cccnc1
• InChI: InChI=1S/C15H20N4OS/c1-12-14(21-11-19-12)5-6-15(20)18-9-3-8-17-13-4-2-7-16-10-13/h2,4,7,10-11,17H,3,5-6,8-9H2,1H3,(H,18,20)
• InChIKey: BEBHHNCVWJEHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-{3-[(pyridin-3-yl)amino]propyl}propanamide
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(pyridin-3-ylamino)propyl]propanamide
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-[3-(3-pyridinylamino)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.323419
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20215252
• LogD (pH = 7.4): 0.50529176
• Log P: 0.5116849
• Molar Refractivity: 85.4148 cm^3
• Polarizability: 31.968287 Å^3
• Polar Surface Area: 66.91 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: -0.5
• LOG S: -2.3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8