2-(butylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine

• ChemBase ID: 696002
• Molecular Formular: C15H21N5S
• Molecular Mass: 303.42574
• Monoisotopic Mass: 303.1517667
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cnc(nc1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H21N5S/c1-2-3-6-21-15-16-7-12(8-17-15)9-20-5-4-13-14(10-20)19-11-18-13/h7-8,11H,2-6,9-10H2,1H3,(H,18,19)
• InChIKey: JJCWVNJAOWRYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine
• IUPAC Traditional name: 2-(butylsulfanyl)-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}pyrimidine
• Synonyms: 5-{[2-(butylthio)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0442705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13767079
• LogD (pH = 7.4): 1.6857045
• Log P: 1.9369196
• Molar Refractivity: 88.2354 cm^3
• Polarizability: 33.468166 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -1.69
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6