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

• ChemBase ID: 468314
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(nc2n(c1CNCC1(C(C1)(C)C)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1(CC1(C)C)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C23H28N4OS/c1-22(2)15-23(22,17-8-4-3-5-9-17)16-24-14-18-19(20(28)26-10-6-7-11-26)25-21-27(18)12-13-29-21/h3-5,8-9,12-13,24H,6-7,10-11,14-16H2,1-2H3
• InChIKey: YMDBHMFDEBQMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31558567
• LogD (pH = 7.4): 1.914707
• Log P: 3.2406893
• Molar Refractivity: 128.1375 cm^3
• Polarizability: 44.649727 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.6
• LOG S: -5.65
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 6