3-[2-(pyridin-2-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 765538
• Molecular Formular: C14H13N5OS
• Molecular Mass: 299.35092
• Monoisotopic Mass: 299.08408106
• SMILES: c1(n(ccn1)CCC(=O)Nc1nccs1)c1ncccc1
• Canonical SMILES: O=C(Nc1nccs1)CCn1ccnc1c1ccccn1
• InChI: InChI=1S/C14H13N5OS/c20-12(18-14-17-7-10-21-14)4-8-19-9-6-16-13(19)11-3-1-2-5-15-11/h1-3,5-7,9-10H,4,8H2,(H,17,18,20)
• InChIKey: BQKOOMMEUFEUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-2-yl)-1H-imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(pyridin-2-yl)imidazol-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-(2-pyridin-2-yl-1H-imidazol-1-yl)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.47

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.7655945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7617091
• LogD (pH = 7.4): 1.7635373
• Log P: 1.7637408
• Molar Refractivity: 90.2252 cm^3
• Polarizability: 30.636997 Å^3
• Polar Surface Area: 72.7 Å^2