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

• ChemBase ID: 710917
• Molecular Formular: C21H28N6O2S
• Molecular Mass: 428.55102
• Monoisotopic Mass: 428.19944517
• SMILES: c1(nc2n(c1CNCCc1nc(cc(n1)C)C)ccs2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCc1nc(C)cc(n1)C)ccs2
• InChI: InChI=1S/C21H28N6O2S/c1-13-9-14(2)24-18(23-13)5-6-22-10-17-19(25-21-27(17)7-8-30-21)20(28)26-11-15(3)29-16(4)12-26/h7-9,15-16,22H,5-6,10-12H2,1-4H3/t15-,16+
• InChIKey: GWSYZAPBAMZMQS-IYBDPMFKSA-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)[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amine
• Synonyms: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-(4,6-dimethyl-2-pyrimidinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2822449
• LogD (pH = 7.4): 0.4731424
• Log P: 1.3024828
• Molar Refractivity: 127.7198 cm^3
• Polarizability: 44.174725 Å^3
• Polar Surface Area: 84.65 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: 0.98
• LOG S: -5.07
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 6