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

• ChemBase ID: 622465
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCCc1ccccc1)ncc(c2)NC(C)C
• InChI: InChI=1S/C26H32N4O4/c1-17(2)28-20-14-21-22(29-25(31)19-11-13-34-16-19)23(26(32)33-3)30(24(21)27-15-20)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,19,28H,7,10-13,16H2,1-3H3,(H,29,31)
• InChIKey: FFWXTYCRPXQWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.081695
• LogD (pH = 7.4): 4.092669
• Log P: 4.0928707
• Molar Refractivity: 133.9282 cm^3
• Polarizability: 50.401558 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.85
• LOG S: -6.85
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8