2-ethyl-4-methyl-5-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase ID: 684307
• Molecular Formular: C16H25N5S
• Molecular Mass: 319.4682
• Monoisotopic Mass: 319.18306683
• SMILES: c12C(N(Cc3[nH]c(nc3C)CC)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C16H25N5S/c1-4-15-19-11(2)13(20-15)9-21-7-5-12-16(18-10-17-12)14(21)6-8-22-3/h10,14H,4-9H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: WQELAFGJZXPVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-5-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 2-ethyl-4-methyl-5-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• Synonyms: 5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.9176719
• LogD (pH = 7.4): 1.0971571
• Log P: 1.3100002
• Molar Refractivity: 93.0174 cm^3
• Polarizability: 35.585274 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.985256
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.49
• LOG S: -1.95
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3