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

• ChemBase ID: 359468
• Molecular Formular: C22H28N6O2S
• Molecular Mass: 440.56172
• Monoisotopic Mass: 440.19944517
• SMILES: c1(nc2n(c1CNCC(N1CCOCC1)c1cnccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC(c1cccnc1)N1CCOCC1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H28N6O2S/c29-21(27-6-1-2-7-27)20-19(28-10-13-31-22(28)25-20)16-24-15-18(17-4-3-5-23-14-17)26-8-11-30-12-9-26/h3-5,10,13-14,18,24H,1-2,6-9,11-12,15-16H2
• InChIKey: OBZCJEMUECCDNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8188329
• LogD (pH = 7.4): -0.080335476
• Log P: 0.7279527
• Molar Refractivity: 131.8982 cm^3
• Polarizability: 46.072712 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.09
• LOG S: -1.73
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 7