methyl 5-[(1-benzothiophen-2-ylmethyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 485418
• Molecular Formular: C25H26N4O4S
• Molecular Mass: 478.56334
• Monoisotopic Mass: 478.16747633
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1sc3c(c1)cccc3)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CC1CCCO1)ncc(c2)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H26N4O4S/c1-15(30)28-22-20-11-17(26-13-19-10-16-6-3-4-8-21(16)34-19)12-27-24(20)29(23(22)25(31)32-2)14-18-7-5-9-33-18/h3-4,6,8,10-12,18,26H,5,7,9,13-14H2,1-2H3,(H,28,30)
• InChIKey: GFWMVQGJHLUYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-benzothiophen-2-ylmethyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-benzothiophen-2-ylmethyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(1-benzothien-2-ylmethyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Log P: 3.8809664
• Molar Refractivity: 132.788 cm^3
• Polarizability: 51.115074 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.465215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8739357
• LogD (pH = 7.4): 3.8808415

供应商提供(Chembridge)

• Log P: 4.31
• LOG S: -7.6
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2