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

• ChemBase ID: 844513
• Molecular Formular: C21H18N4OS2
• Molecular Mass: 406.52382
• Monoisotopic Mass: 406.09220322
• SMILES: c12C(N(C(=O)c3nc(sc3)SC)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18N4OS2/c1-27-21-24-17(12-28-21)20(26)25-11-9-14-13-6-2-3-7-15(13)23-18(14)19(25)16-8-4-5-10-22-16/h2-8,10,12,19,23H,9,11H2,1H3
• InChIKey: PGRMYXOPRVZRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.143884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.206225
• LogD (pH = 7.4): 4.2116327
• Log P: 4.211702
• Molar Refractivity: 112.5634 cm^3
• Polarizability: 44.14186 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -7.17
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2