5-ethyl-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 770398
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)scc3)nc[nH]2
• InChI: InChI=1S/C18H22N6OS/c1-2-24-6-3-13-15(20-12-19-13)18(24)4-7-22(8-5-18)16(25)14-11-23-9-10-26-17(23)21-14/h9-12H,2-8H2,1H3,(H,19,20)
• InChIKey: XGXHZJUJGNBJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3896692
• LogD (pH = 7.4): 0.070319936
• Log P: 0.5075179
• Molar Refractivity: 112.5944 cm^3
• Polarizability: 37.826073 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -3.27
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 2