1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 435253
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(C(=O)N)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)C(=O)N)ccs2)N1CCCC1
• InChI: InChI=1S/C17H23N5O2S/c18-15(23)12-3-7-20(8-4-12)11-13-14(16(24)21-5-1-2-6-21)19-17-22(13)9-10-25-17/h9-10,12H,1-8,11H2,(H2,18,23)
• InChIKey: GDWXLOPVGWILJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-4-carboxamide
• Synonyms: 1-{[6-(pyrrolidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.519735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7405189
• LogD (pH = 7.4): -0.22232802
• Log P: 0.010456882
• Molar Refractivity: 108.1775 cm^3
• Polarizability: 36.41219 Å^3
• Polar Surface Area: 83.94 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: -0.08
• LOG S: -3.08
• Polar Surface Area: 83.94 Å^2
• Rotatable Bonds: 4