2-ethyl-4-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole

• ChemBase ID: 447871
• Molecular Formular: C25H28N4S
• Molecular Mass: 416.58162
• Monoisotopic Mass: 416.20346792
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1[nH]c(nc1C)CC
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C25H28N4S/c1-4-23-26-16(2)22(27-23)15-29-14-13-20-19-7-5-6-8-21(19)28-24(20)25(29)17-9-11-18(30-3)12-10-17/h5-12,25,28H,4,13-15H2,1-3H3,(H,26,27)
• InChIKey: DWINTDLTOXHTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole
• IUPAC Traditional name: 2-ethyl-4-methyl-5-({1-[4-(methylsulfanyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole
• Synonyms: 2-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[4-(methylthio)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456029
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5005493
• LogD (pH = 7.4): 4.7443094
• Log P: 4.8667264
• Molar Refractivity: 127.02 cm^3
• Polarizability: 49.946014 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.98
• LOG S: -6.21
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3