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

• ChemBase ID: 651261
• Molecular Formular: C24H18N4OS2
• Molecular Mass: 442.55592
• Monoisotopic Mass: 442.09220322
• SMILES: c12C(N(C(=O)c3nc(sc3)c3sccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1csc(n1)c1cccs1
• InChI: InChI=1S/C24H18N4OS2/c29-24(19-14-31-23(27-19)20-9-5-13-30-20)28-12-10-16-15-6-1-2-7-17(15)26-21(16)22(28)18-8-3-4-11-25-18/h1-9,11,13-14,22,26H,10,12H2
• InChIKey: WMIQMXCFIPMFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 1-(2-pyridinyl)-2-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-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): 4.695676
• LogD (pH = 7.4): 4.7010837
• Log P: 4.7011533
• Molar Refractivity: 132.3227 cm^3
• Polarizability: 48.178318 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: 3.85
• LOG S: -7.79
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3