3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethoxypyridin-3-yl)methyl]propanamide

• ChemBase ID: 513304
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: n1c(scc1CCC(=O)NCc1c(nccc1)OCC)N
• Canonical SMILES: CCOc1ncccc1CNC(=O)CCc1csc(n1)N
• InChI: InChI=1S/C14H18N4O2S/c1-2-20-13-10(4-3-7-16-13)8-17-12(19)6-5-11-9-21-14(15)18-11/h3-4,7,9H,2,5-6,8H2,1H3,(H2,15,18)(H,17,19)
• InChIKey: RFOIPXLNNDJWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.830356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0989931
• LogD (pH = 7.4): 1.1598871
• Log P: 1.1607239
• Molar Refractivity: 81.6248 cm^3
• Polarizability: 30.911158 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.0
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7