[(2-phenyl-1,3-thiazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase ID: 527517
• Molecular Formular: C21H21N5OS2
• Molecular Mass: 423.55434
• Monoisotopic Mass: 423.11875232
• SMILES: c1(nc2n(c1CNCc1nc(sc1)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1csc(n1)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C21H21N5OS2/c27-20(25-8-4-5-9-25)18-17(26-10-11-28-21(26)24-18)13-22-12-16-14-29-19(23-16)15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2
• InChIKey: FSWGOBACPSZASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-phenyl-1,3-thiazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC Traditional name: [(2-phenyl-1,3-thiazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• Synonyms: 1-(2-phenyl-1,3-thiazol-4-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6643475
• LogD (pH = 7.4): 2.7780337
• Log P: 2.850749
• Molar Refractivity: 137.0791 cm^3
• Polarizability: 44.30962 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -5.45
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6