N-(9H-fluoren-9-yl)-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide

• ChemBase ID: 518876
• Molecular Formular: C28H26N4OS
• Molecular Mass: 466.59724
• Monoisotopic Mass: 466.18273247
• SMILES: c1(c(C(=O)NC2c3c(c4c2cccc4)cccc3)ccc(n1)c1sccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(ccc1C(=O)NC1c2ccccc2c2c1cccc2)c1cccs1
• InChI: InChI=1S/C28H26N4OS/c1-31-14-16-32(17-15-31)27-23(12-13-24(29-27)25-11-6-18-34-25)28(33)30-26-21-9-4-2-7-19(21)20-8-3-5-10-22(20)26/h2-13,18,26H,14-17H2,1H3,(H,30,33)
• InChIKey: QCQADFKHGQKXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9H-fluoren-9-yl)-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(9H-fluoren-9-yl)-2-(4-methylpiperazin-1-yl)-6-(thiophen-2-yl)pyridine-3-carboxamide
• Synonyms: N-9H-fluoren-9-yl-2-(4-methyl-1-piperazinyl)-6-(2-thienyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4354756
• LogD (pH = 7.4): 5.0492177
• Log P: 5.3724275
• Molar Refractivity: 138.2961 cm^3
• Polarizability: 54.73373 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.75
• LOG S: -6.96
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4