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

• ChemBase ID: 850214
• Molecular Formular: C23H26N6O2S
• Molecular Mass: 450.55654
• Monoisotopic Mass: 450.1837951
• SMILES: c1(nc2n(c1CNCc1n[nH]c(c1)c1ccccc1)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(c1CNCc1n[nH]c(c1)c1ccccc1)ccs2
• InChI: InChI=1S/C23H26N6O2S/c1-15-13-28(14-16(2)31-15)22(30)21-20(29-8-9-32-23(29)25-21)12-24-11-18-10-19(27-26-18)17-6-4-3-5-7-17/h3-10,15-16,24H,11-14H2,1-2H3,(H,26,27)/t15-,16+
• InChIKey: LWYKGBCNBNMLGP-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)[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[(5-phenyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.521948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.042922
• LogD (pH = 7.4): 2.1716344
• Log P: 2.2474484
• Molar Refractivity: 135.8413 cm^3
• Polarizability: 48.372322 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.69
• LOG S: -5.67
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6