methyl 3-(2,4-dimethylbenzamido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 508220
• Molecular Formular: C25H26N4O4S
• Molecular Mass: 478.56334
• Monoisotopic Mass: 478.16747633
• SMILES: c1(c(c2c(s1)nc(CN(C(c1nocc1)C)C)cc2)NC(=O)c1c(cc(cc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1C)C)ccc(n2)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C25H26N4O4S/c1-14-6-8-18(15(2)12-14)23(30)27-21-19-9-7-17(26-24(19)34-22(21)25(31)32-5)13-29(4)16(3)20-10-11-33-28-20/h6-12,16H,13H2,1-5H3,(H,27,30)
• InChIKey: FFOYZKATRGKBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dimethylbenzamido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2,4-dimethylbenzamido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(2,4-dimethylbenzoyl)amino]-6-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.259835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.1781273
• LogD (pH = 7.4): 5.6545696
• Log P: 5.6658278
• Molar Refractivity: 132.6659 cm^3
• Polarizability: 50.004585 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.18
• LOG S: -5.12
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7