2-(ethylsulfanyl)-5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidine

• ChemBase ID: 314179
• Molecular Formular: C19H21N5S
• Molecular Mass: 351.46854
• Monoisotopic Mass: 351.1517667
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H21N5S/c1-2-25-19-20-10-14(11-21-19)12-24-9-8-16-17(13-24)23-18(22-16)15-6-4-3-5-7-15/h3-7,10-11H,2,8-9,12-13H2,1H3,(H,22,23)
• InChIKey: HXDKAAIRMVIGCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3090497
• LogD (pH = 7.4): 2.8174188
• Log P: 2.9945989
• Molar Refractivity: 114.212 cm^3
• Polarizability: 40.06474 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -2.87
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5