2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide

• ChemBase ID: 555011
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)Cn1c(cc(n1)C)N
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C14H18N6OS/c1-8-4-12(15)20(18-8)7-13(21)16-5-11-6-19-9(2)10(3)22-14(19)17-11/h4,6H,5,7,15H2,1-3H3,(H,16,21)
• InChIKey: FPLQMDQPVIUYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1907425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09070093
• LogD (pH = 7.4): 0.15803176
• Log P: 0.15892993
• Molar Refractivity: 108.0609 cm^3
• Polarizability: 31.589064 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.02
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 4