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

• ChemBase ID: 681287
• Molecular Formular: C21H30N6O2S
• Molecular Mass: 430.5669
• Monoisotopic Mass: 430.21509523
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n[nH]c(c1)CCC)C)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C21H30N6O2S/c1-5-6-16-9-17(24-23-16)12-25(4)13-18-19(22-21-27(18)7-8-30-21)20(28)26-10-14(2)29-15(3)11-26/h7-9,14-15H,5-6,10-13H2,1-4H3,(H,23,24)/t14-,15+
• InChIKey: LTBFCOJAYVMIAK-GASCZTMLSA-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)[(5-propyl-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)(methyl)[(5-propyl-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-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7740133
• LogD (pH = 7.4): 2.2198806
• Log P: 2.2299223
• Molar Refractivity: 130.397 cm^3
• Polarizability: 44.758743 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -4.38
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 5