3-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 346136
• Molecular Formular: C12H17N5OS
• Molecular Mass: 279.36128
• Monoisotopic Mass: 279.11538119
• SMILES: c1(NC(=O)CCNCc2n(cnc2)CC)nccs1
• Canonical SMILES: CCn1cncc1CNCCC(=O)Nc1nccs1
• InChI: InChI=1S/C12H17N5OS/c1-2-17-9-14-8-10(17)7-13-4-3-11(18)16-12-15-5-6-19-12/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16,18)
• InChIKey: JWSGQTHVKNJWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{[(3-ethylimidazol-4-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.77022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1210227
• LogD (pH = 7.4): -0.42024618
• Log P: 0.4059505
• Molar Refractivity: 75.5266 cm^3
• Polarizability: 28.254887 Å^3
• Polar Surface Area: 71.84 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: 0.42
• LOG S: -1.6
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7