N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 397535
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H18N6O2S/c1-20-14(23)6-12(8-18-20)21-3-2-11(9-21)7-17-15(24)13-10-22-4-5-25-16(22)19-13/h4-6,8,10-11H,2-3,7,9H2,1H3,(H,17,24)
• InChIKey: RLFURJFXMAGBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25006333
• LogD (pH = 7.4): -0.25003114
• Log P: -0.2500307
• Molar Refractivity: 107.2485 cm^3
• Polarizability: 34.715267 Å^3
• Polar Surface Area: 82.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.5
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 4