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

• ChemBase ID: 456761
• Molecular Formular: C22H21N3S2
• Molecular Mass: 391.55224
• Monoisotopic Mass: 391.11768969
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(SC)cc1)Cc1nccs1
• Canonical SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1nccs1
• InChI: InChI=1S/C22H21N3S2/c1-26-16-8-6-15(7-9-16)22-21-18(17-4-2-3-5-19(17)24-21)10-12-25(22)14-20-23-11-13-27-20/h2-9,11,13,22,24H,10,12,14H2,1H3
• InChIKey: LNWFPHQSSHHQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.758807
• LogD (pH = 7.4): 4.841028
• Log P: 4.842184
• Molar Refractivity: 115.064 cm^3
• Polarizability: 45.498844 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.271519

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.48
• LOG S: -5.43
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3