(1H-imidazol-2-ylmethyl)(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase ID: 611785
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1ncc[nH]1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H20N6OS/c1-20(11-13-17-4-5-18-13)10-12-14(15(23)21-6-2-3-7-21)19-16-22(12)8-9-24-16/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,17,18)
• InChIKey: DJOWXIKJSCJIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• Synonyms: (1H-imidazol-2-ylmethyl)methyl{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2898534
• LogD (pH = 7.4): 0.39397275
• Log P: 0.4234584
• Molar Refractivity: 104.8678 cm^3
• Polarizability: 34.95166 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.41
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 5