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

• ChemBase ID: 522901
• Molecular Formular: C22H28N4O2S
• Molecular Mass: 412.54832
• Monoisotopic Mass: 412.19329716
• SMILES: c1(nc2n(c1CNCCc1ccc(OC(C)C)cc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNCc1c(nc2n1ccs2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H28N4O2S/c1-16(2)28-18-7-5-17(6-8-18)9-10-23-15-19-20(21(27)25-11-3-4-12-25)24-22-26(19)13-14-29-22/h5-8,13-14,16,23H,3-4,9-12,15H2,1-2H3
• InChIKey: XTAFDHXXYHKOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.103784
• LogD (pH = 7.4): 1.7317786
• Log P: 2.990087
• Molar Refractivity: 127.6769 cm^3
• Polarizability: 44.221527 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -5.35
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 7