3-(2-amino-1,3-thiazol-4-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase ID: 734932
• Molecular Formular: C12H15N5OS2
• Molecular Mass: 309.4104
• Monoisotopic Mass: 309.07180213
• SMILES: c12nc(cn1CCS2)CNC(=O)CCc1nc(sc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H15N5OS2/c13-11-15-8(7-20-11)1-2-10(18)14-5-9-6-17-3-4-19-12(17)16-9/h6-7H,1-5H2,(H2,13,15)(H,14,18)
• InChIKey: DAVVPISWDSNCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.549557
• LogD (pH = 7.4): 0.6513504
• Log P: 0.65273684
• Molar Refractivity: 80.0521 cm^3
• Polarizability: 30.232714 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.9
• LOG S: -2.0
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5