1'-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 606273
• Molecular Formular: C20H30N6S
• Molecular Mass: 386.5574
• Monoisotopic Mass: 386.22526599
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cnc(nc1)SCCCC)CC2
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H30N6S/c1-3-4-11-27-19-21-12-16(13-22-19)14-26-9-6-20(7-10-26)18-17(23-15-24-18)5-8-25(20)2/h12-13,15H,3-11,14H2,1-2H3,(H,23,24)
• InChIKey: ZDIDUPFKOMENPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-{[2-(butylthio)pyrimidin-5-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.724219
• LogD (pH = 7.4): 1.0954654
• Log P: 2.1918728
• Molar Refractivity: 113.7263 cm^3
• Polarizability: 43.475742 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -2.59
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6