5,7-dimethyl-3-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 414985
• Molecular Formular: C18H24N6S
• Molecular Mass: 356.48836
• Monoisotopic Mass: 356.1783158
• SMILES: c12n(ncc1CN1C(c3c([nH]cn3)CC1)CCSC)c(cc(n2)C)C
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H24N6S/c1-12-8-13(2)24-18(22-12)14(9-21-24)10-23-6-4-15-17(20-11-19-15)16(23)5-7-25-3/h8-9,11,16H,4-7,10H2,1-3H3,(H,19,20)
• InChIKey: AQPRUMAKKASPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5,7-dimethyl-3-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrazolo[1,5-a]pyrimidine
• Synonyms: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.999977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21006782
• LogD (pH = 7.4): 1.4492942
• Log P: 1.5641567
• Molar Refractivity: 113.9828 cm^3
• Polarizability: 38.9854 Å^3
• Polar Surface Area: 62.11 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: 1.1
• LOG S: -1.73
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5