5-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2,1,3-benzothiadiazole

• ChemBase ID: 663988
• Molecular Formular: C23H19N5S
• Molecular Mass: 397.49546
• Monoisotopic Mass: 397.13611663
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1cc2c(nsn2)cc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H19N5S/c1-2-6-18-16(5-1)17-10-12-28(14-15-8-9-19-21(13-15)27-29-26-19)23(22(17)25-18)20-7-3-4-11-24-20/h1-9,11,13,23,25H,10,12,14H2
• InChIKey: CKSKSYYLSAFZEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-2,1,3-benzothiadiazole
• Synonyms: 2-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5785127
• LogD (pH = 7.4): 4.6407704
• Log P: 4.6416254
• Molar Refractivity: 115.6481 cm^3
• Polarizability: 46.420868 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -5.08
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3