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

• ChemBase ID: 642542
• Molecular Formular: C20H24N6S
• Molecular Mass: 380.50976
• Monoisotopic Mass: 380.1783158
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cnc(c3sccc3)nc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)c1cccs1)nc[nH]2
• InChI: InChI=1S/C20H24N6S/c1-25-7-4-16-18(24-14-23-16)20(25)5-8-26(9-6-20)13-15-11-21-19(22-12-15)17-3-2-10-27-17/h2-3,10-12,14H,4-9,13H2,1H3,(H,23,24)
• InChIKey: MUNRZFAIAQYEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.626716
• LogD (pH = 7.4): 0.29652485
• Log P: 1.442429
• Molar Refractivity: 119.3996 cm^3
• Polarizability: 41.979206 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -1.96
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3