methyl 3-cyclohexaneamido-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 431632
• Molecular Formular: C23H27N3O4S
• Molecular Mass: 441.54318
• Monoisotopic Mass: 441.17222736
• SMILES: c1(c(c2c(s1)nc(CN(Cc1occc1)C)cc2)NC(=O)C1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)C1CCCCC1)ccc(n2)CN(Cc1ccco1)C
• InChI: InChI=1S/C23H27N3O4S/c1-26(14-17-9-6-12-30-17)13-16-10-11-18-19(20(23(28)29-2)31-22(18)24-16)25-21(27)15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8,13-14H2,1-2H3,(H,25,27)
• InChIKey: JLDQYMWAUIIIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclohexaneamido-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclohexaneamido-6-{[(furan-2-ylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclohexylcarbonyl)amino]-6-{[(2-furylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.189784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6765366
• LogD (pH = 7.4): 4.8567977
• Log P: 4.9437776
• Molar Refractivity: 120.0924 cm^3
• Polarizability: 46.2681 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.01
• LOG S: -4.21
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7