5-ethyl-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 629993
• Molecular Formular: C19H26N6S
• Molecular Mass: 370.51494
• Monoisotopic Mass: 370.19396586
• SMILES: c12n(c(c(n1)C)CN1CCC3(c4c([nH]cn4)CCN3CC)CC1)ccs2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1c(C)nc3n1ccs3)nc[nH]2
• InChI: InChI=1S/C19H26N6S/c1-3-24-7-4-15-17(21-13-20-15)19(24)5-8-23(9-6-19)12-16-14(2)22-18-25(16)10-11-26-18/h10-11,13H,3-9,12H2,1-2H3,(H,20,21)
• InChIKey: SLEVZIKEDPIRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.675441
• LogD (pH = 7.4): -0.0011946048
• Log P: 0.8164432
• Molar Refractivity: 117.1063 cm^3
• Polarizability: 40.072964 Å^3
• Polar Surface Area: 52.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -3.04
• Polar Surface Area: 52.46 Å^2
• Rotatable Bonds: 3