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

• ChemBase ID: 431665
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1c(cncc1)C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)Cc1ccncc1C
• InChI: InChI=1S/C21H27N5O2S/c1-14-9-22-6-5-17(14)12-24(4)13-18-19(23-21-26(18)7-8-29-21)20(27)25-10-15(2)28-16(3)11-25/h5-9,15-16H,10-13H2,1-4H3/t15-,16+
• InChIKey: ZPYIQGMUUKPJPN-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)(methyl)[(3-methylpyridin-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)(methyl)[(3-methylpyridin-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-methyl-N-[(3-methyl-4-pyridinyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.480312
• LogD (pH = 7.4): 1.833654
• Log P: 1.973363
• Molar Refractivity: 125.8414 cm^3
• Polarizability: 43.35377 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.52
• LOG S: -2.34
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5