N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 372762
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)C1)CC(C)C)cc(s2)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cn2c(n1)sc(c2)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-10(2)6-19-8-12(4-14(19)21)15(22)17-5-13-9-20-7-11(3)23-16(20)18-13/h7,9-10,12H,4-6,8H2,1-3H3,(H,17,22)
• InChIKey: WARSUGAWYBFHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-isobutyl-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9323248
• LogD (pH = 7.4): 0.95526534
• Log P: 0.9555661
• Molar Refractivity: 100.3047 cm^3
• Polarizability: 33.886425 Å^3
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.65
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 5