methyl 3-benzamido-6-{[cyclohexyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 415475
• Molecular Formular: C24H27N3O3S
• Molecular Mass: 437.55448
• Monoisotopic Mass: 437.17731274
• SMILES: c1(c(c2c(s1)nc(CN(C1CCCCC1)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(C1CCCCC1)C
• InChI: InChI=1S/C24H27N3O3S/c1-27(18-11-7-4-8-12-18)15-17-13-14-19-20(21(24(29)30-2)31-23(19)25-17)26-22(28)16-9-5-3-6-10-16/h3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,1-2H3,(H,26,28)
• InChIKey: MLRZSESKGUZPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-6-{[cyclohexyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-6-{[cyclohexyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-6-{[cyclohexyl(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.9973545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7133276
• LogD (pH = 7.4): 4.433929
• Log P: 5.699001
• Molar Refractivity: 123.5714 cm^3
• Polarizability: 47.51867 Å^3
• Polar Surface Area: 71.53 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: 4.94
• LOG S: -5.12
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6