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

• ChemBase ID: 567725
• Molecular Formular: C26H22N4OS
• Molecular Mass: 438.54408
• Monoisotopic Mass: 438.15143234
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CCc1nc2c(s1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H22N4OS/c31-24(13-12-23-28-20-9-3-4-11-22(20)32-23)30-16-14-18-17-7-1-2-8-19(17)29-25(18)26(30)21-10-5-6-15-27-21/h1-11,15,26,29H,12-14,16H2
• InChIKey: AEJPUVUJIBRSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• Synonyms: 2-[3-(1,3-benzothiazol-2-yl)propanoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2795773
• LogD (pH = 7.4): 4.2850914
• Log P: 4.2851624
• Molar Refractivity: 124.6433 cm^3
• Polarizability: 50.680958 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -6.99
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4