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

• ChemBase ID: 462289
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1c(scc1CCC(=O)N[C@H](c1ncccc1C)C)N
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)CCc1csc(n1)N
• InChI: InChI=1S/C14H18N4OS/c1-9-4-3-7-16-13(9)10(2)17-12(19)6-5-11-8-20-14(15)18-11/h3-4,7-8,10H,5-6H2,1-2H3,(H2,15,18)(H,17,19)/t10-/m0/s1
• InChIKey: AIVQTIVWSGAMQB-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416144
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4216884
• LogD (pH = 7.4): 1.5293168
• Log P: 1.5307872
• Molar Refractivity: 79.1124 cm^3
• Polarizability: 30.126862 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.34
• LOG S: -1.62
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5