methyl 3-cyclopropaneamido-6-{[4-(2-methylphenyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 432475
• Molecular Formular: C25H28N4O3S
• Molecular Mass: 464.57982
• Monoisotopic Mass: 464.18821178
• SMILES: c1(c(c2c(s1)nc(CN1CCN(c3c(C)cccc3)CC1)cc2)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CC1)ccc(n2)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H28N4O3S/c1-16-5-3-4-6-20(16)29-13-11-28(12-14-29)15-18-9-10-19-21(27-23(30)17-7-8-17)22(25(31)32-2)33-24(19)26-18/h3-6,9-10,17H,7-8,11-15H2,1-2H3,(H,27,30)
• InChIKey: YASUAGIDMOAEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclopropaneamido-6-{[4-(2-methylphenyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclopropaneamido-6-{[4-(2-methylphenyl)piperazin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclopropylcarbonyl)amino]-6-{[4-(2-methylphenyl)-1-piperazinyl]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.189759
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1878686
• LogD (pH = 7.4): 5.0414677
• Log P: 5.077013
• Molar Refractivity: 130.8757 cm^3
• Polarizability: 49.72516 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.61
• LOG S: -5.48
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6