2-(2-methyl-1,3-thiazol-4-yl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide

• ChemBase ID: 692577
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1c(CC(=O)NCCCNc2cnccc2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCCNc1cccnc1
• InChI: InChI=1S/C14H18N4OS/c1-11-18-13(10-20-11)8-14(19)17-7-3-6-16-12-4-2-5-15-9-12/h2,4-5,9-10,16H,3,6-8H2,1H3,(H,17,19)
• InChIKey: OWFMRXCFOVHMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-N-{3-[(pyridin-3-yl)amino]propyl}acetamide
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(pyridin-3-ylamino)propyl]acetamide
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(3-pyridinylamino)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0016648273
• LogD (pH = 7.4): 0.30581564
• Log P: 0.3122217
• Molar Refractivity: 80.3529 cm^3
• Polarizability: 30.1331 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.83
• LOG S: -1.92
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 7