1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 686213
• Molecular Formular: C19H21N3OS
• Molecular Mass: 339.45454
• Monoisotopic Mass: 339.14053331
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cc1ncsc1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)Cc1cscn1
• InChI: InChI=1S/C19H21N3OS/c1-12(2)19-18-15(14-5-3-4-6-16(14)21-18)7-8-22(19)17(23)9-13-10-24-11-20-13/h3-6,10-12,19,21H,7-9H2,1-2H3
• InChIKey: XNTZVFLLMUPQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(1,3-thiazol-4-yl)ethanone
• Synonyms: 1-isopropyl-2-(1,3-thiazol-4-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3830423
• LogD (pH = 7.4): 3.3832393
• Log P: 3.3832417
• Molar Refractivity: 96.1182 cm^3
• Polarizability: 38.104588 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -4.12
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3