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

• ChemBase ID: 705491
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(CC)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2CCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O4/c1-4-17(2)28-19-15-20-22(29-25(31)21-11-8-14-34-21)23(26(32)33-3)30(24(20)27-16-19)13-12-18-9-6-5-7-10-18/h5-7,9-10,15-17,21,28H,4,8,11-14H2,1-3H3,(H,29,31)
• InChIKey: YQBYRPFUZUFZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4714546
• LogD (pH = 7.4): 4.481765
• Log P: 4.482112
• Molar Refractivity: 133.5952 cm^3
• Polarizability: 50.400368 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: 5.29
• LOG S: -6.83
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8