methyl 3-(oxolane-3-amido)-1-(2-phenylethyl)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 603179
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(cn2)NCCC)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C25H30N4O4/c1-3-11-26-19-14-20-21(28-24(30)18-10-13-33-16-18)22(25(31)32-2)29(23(20)27-15-19)12-9-17-7-5-4-6-8-17/h4-8,14-15,18,26H,3,9-13,16H2,1-2H3,(H,28,30)
• InChIKey: VVKDWXRLJBSASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7417462
• LogD (pH = 7.4): 3.7540305
• Log P: 3.7542493
• Molar Refractivity: 129.4324 cm^3
• Polarizability: 48.560802 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: 4.69
• LOG S: -6.35
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7