1'-(dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 752467
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)c(nc(s1)C)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1sc(nc1C)C)nc[nH]2
• InChI: InChI=1S/C18H25N5OS/c1-4-23-8-5-14-16(20-11-19-14)18(23)6-9-22(10-7-18)17(24)15-12(2)21-13(3)25-15/h11H,4-10H2,1-3H3,(H,19,20)
• InChIKey: HXNGOEPNVGZGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(dimethyl-1,3-thiazole-5-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-5-ethyl-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): -1.5625613
• LogD (pH = 7.4): -0.09822902
• Log P: 0.34732974
• Molar Refractivity: 99.5367 cm^3
• Polarizability: 37.470623 Å^3
• Polar Surface Area: 65.12 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: 0.48
• LOG S: -2.22
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2