5-methyl-1'-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 342020
• Molecular Formular: C16H21N5OS2
• Molecular Mass: 363.50084
• Monoisotopic Mass: 363.11875232
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C16H21N5OS2/c1-20-6-3-11-13(18-10-17-11)16(20)4-7-21(8-5-16)14(22)12-9-24-15(19-12)23-2/h9-10H,3-8H2,1-2H3,(H,17,18)
• InChIKey: IJVMGFQHQXMJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3550476
• LogD (pH = 7.4): 1.0050876
• Log P: 1.3019649
• Molar Refractivity: 97.832 cm^3
• Polarizability: 37.03839 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: 0.18
• LOG S: -3.31
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2