({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase ID: 792001
• Molecular Formular: C21H30N6O2S
• Molecular Mass: 430.5669
• Monoisotopic Mass: 430.21509523
• SMILES: c1(nc2n(c1CNCc1c(n(nc1C)CC)C)ccs2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H30N6O2S/c1-6-27-16(5)17(15(4)24-27)9-22-10-18-19(23-21-26(18)7-8-30-21)20(28)25-11-13(2)29-14(3)12-25/h7-8,13-14,22H,6,9-12H2,1-5H3/t13-,14+
• InChIKey: ZXUGUTXRCVQDCK-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• Synonyms: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56879
• LogD (pH = 7.4): 1.0575746
• Log P: 1.4101657
• Molar Refractivity: 141.0556 cm^3
• Polarizability: 44.602264 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.04
• LOG S: -4.97
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 5