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

• ChemBase ID: 693421
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)CCc1nc(sc1)N)C
• Canonical SMILES: Nc1scc(n1)CCC(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H17N5OS/c1-9(14-19-11-4-2-3-5-12(11)20-14)17-13(21)7-6-10-8-22-15(16)18-10/h2-5,8-9H,6-7H2,1H3,(H2,16,18)(H,17,21)(H,19,20)
• InChIKey: GGFOGRKFGAECKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391701
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3422613
• LogD (pH = 7.4): 1.5105389
• Log P: 1.512991
• Molar Refractivity: 84.9878 cm^3
• Polarizability: 33.557243 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.97
• LOG S: -2.33
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5