2-amino-4-ethyl-N-[3-(pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 372158
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCCc1ncccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCCCc1ccccn1)N
• InChI: InChI=1S/C14H18N4OS/c1-2-11-12(20-14(15)18-11)13(19)17-9-5-7-10-6-3-4-8-16-10/h3-4,6,8H,2,5,7,9H2,1H3,(H2,15,18)(H,17,19)
• InChIKey: AHHDFZPSPPPREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-ethyl-N-[3-(pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-amino-4-ethyl-N-[3-(pyridin-2-yl)propyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-amino-4-ethyl-N-(3-pyridin-2-ylpropyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5904732
• LogD (pH = 7.4): 1.6393118
• Log P: 1.639971
• Molar Refractivity: 79.8056 cm^3
• Polarizability: 29.930021 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: 1.14
• LOG S: -0.99
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6