methyl 5-[(3-methylbutyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 700125
• Molecular Formular: C28H36N4O4
• Molecular Mass: 492.60984
• Monoisotopic Mass: 492.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCCC(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NCCC(C)C
• InChI: InChI=1S/C28H36N4O4/c1-19(2)11-13-29-22-16-23-24(31-27(33)21-12-15-36-18-21)25(28(34)35-3)32(26(23)30-17-22)14-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17,19,21,29H,7,10-15,18H2,1-3H3,(H,31,33)
• InChIKey: XXTIUKKWWJYIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3-methylbutyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(3-methylbutyl)amino]-3-(oxolane-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-methylbutyl)amino]-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.24744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.9179044
• LogD (pH = 7.4): 4.930187
• Log P: 4.9304056
• Molar Refractivity: 143.183 cm^3
• Polarizability: 54.082474 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.0
• LOG S: -7.63
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10