methyl 3-cyclohexaneamido-6-[(4-phenylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 847012
• Molecular Formular: C27H32N4O3S
• Molecular Mass: 492.63298
• Monoisotopic Mass: 492.2195119
• SMILES: c1(c(c2c(s1)nc(CN1CCN(CC1)c1ccccc1)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H32N4O3S/c1-34-27(33)24-23(29-25(32)19-8-4-2-5-9-19)22-13-12-20(28-26(22)35-24)18-30-14-16-31(17-15-30)21-10-6-3-7-11-21/h3,6-7,10-13,19H,2,4-5,8-9,14-18H2,1H3,(H,29,32)
• InChIKey: HHDNNQDCKRIAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexaneamido-6-[(4-phenylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclohexaneamido-6-[(4-phenylpiperazin-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclohexylcarbonyl)amino]-6-[(4-phenyl-1-piperazinyl)methyl]thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.189775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.9945927
• LogD (pH = 7.4): 5.860511
• Log P: 5.897298
• Molar Refractivity: 139.6375 cm^3
• Polarizability: 53.481674 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: 4.79
• LOG S: -5.93
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6