2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 544433
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c12=NCCn1c(CC(=O)NCC1CN(c3cc(=O)n(nc3)C)CC1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCn12)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O2S/c1-21-16(25)7-13(9-20-21)22-4-2-12(10-22)8-19-15(24)6-14-11-26-17-18-3-5-23(14)17/h7,9,11-12H,2-6,8,10H2,1H3,(H,19,24)
• InChIKey: PVJWKMZDTVLJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.464922
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7690167
• LogD (pH = 7.4): -1.1543372
• Log P: -1.136489
• Molar Refractivity: 103.9174 cm^3
• Polarizability: 37.93121 Å^3
• Polar Surface Area: 80.61 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: -1.47
• LOG S: -1.99
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5