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

• ChemBase ID: 530494
• Molecular Formular: C21H30N6S
• Molecular Mass: 398.5681
• Monoisotopic Mass: 398.22526599
• SMILES: c12n(c(c(n1)C)CN1CCC3(c4c([nH]cn4)CCN3CC(C)C)CC1)ccs2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1c(C)nc3n1ccs3)nc[nH]2)C
• InChI: InChI=1S/C21H30N6S/c1-15(2)12-26-7-4-17-19(23-14-22-17)21(26)5-8-25(9-6-21)13-18-16(3)24-20-27(18)10-11-28-20/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,23)
• InChIKey: ZPCWRLLMOXCSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-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: 12.955418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6978062
• LogD (pH = 7.4): 0.9345099
• Log P: 1.7039384
• Molar Refractivity: 126.1019 cm^3
• Polarizability: 43.753162 Å^3
• Polar Surface Area: 52.46 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: 3.4
• LOG S: -3.99
• Polar Surface Area: 52.46 Å^2
• Rotatable Bonds: 4