3-(2-amino-1,3-thiazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 771343
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1c(scc1CCC(=O)NCCc1ncccc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCCc1ccccn1
• InChI: InChI=1S/C13H16N4OS/c14-13-17-11(9-19-13)4-5-12(18)16-8-6-10-3-1-2-7-15-10/h1-3,7,9H,4-6,8H2,(H2,14,17)(H,16,18)
• InChIKey: BKGVTWAVZQJCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2-pyridin-2-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5804974
• LogD (pH = 7.4): 0.6842004
• Log P: 0.68561435
• Molar Refractivity: 74.2767 cm^3
• Polarizability: 28.36813 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.08
• LOG S: -1.16
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6