N-(9H-fluoren-9-yl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase ID: 831639
• Molecular Formular: C26H25N5OS
• Molecular Mass: 455.5746
• Monoisotopic Mass: 455.17798145
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25N5OS/c1-16-21-24(31-13-11-30(2)12-14-31)27-15-28-26(21)33-23(16)25(32)29-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-10,15,22H,11-14H2,1-2H3,(H,29,32)
• InChIKey: HAEHMXZXNSECHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(9H-fluoren-9-yl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-(9H-fluoren-9-yl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• Synonyms: N-9H-fluoren-9-yl-5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7534673
• LogD (pH = 7.4): 4.391519
• Log P: 4.745713
• Molar Refractivity: 133.5812 cm^3
• Polarizability: 51.463795 Å^3
• Polar Surface Area: 61.36 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: 3.87
• LOG S: -5.91
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3