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

• ChemBase ID: 865346
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCC(C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2COCC2)c2c(n1CCc1ccccc1)ncc(c2)NCC(C)C
• InChI: InChI=1S/C26H32N4O4/c1-17(2)14-27-20-13-21-22(29-25(31)19-10-12-34-16-19)23(26(32)33-3)30(24(21)28-15-20)11-9-18-7-5-4-6-8-18/h4-8,13,15,17,19,27H,9-12,14,16H2,1-3H3,(H,29,31)
• InChIKey: DMDVQQYYSLOCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.107172
• LogD (pH = 7.4): 4.1190095
• Log P: 4.119222
• Molar Refractivity: 133.904 cm^3
• Polarizability: 50.40055 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: 5.09
• LOG S: -6.75
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8