methyl 3-(2-methylbutanamido)-5-{[(2-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 549597
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1c(C)cccc1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3ccccc3C)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C27H34N4O4/c1-5-17(2)26(32)30-23-22-13-20(28-14-19-10-7-6-9-18(19)3)15-29-25(22)31(24(23)27(33)34-4)16-21-11-8-12-35-21/h6-7,9-10,13,15,17,21,28H,5,8,11-12,14,16H2,1-4H3,(H,30,32)
• InChIKey: PRJPDEUATCRQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylbutanamido)-5-{[(2-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methylbutanamido)-5-{[(2-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-methylbenzyl)amino]-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0660133
• LogD (pH = 7.4): 5.0738616
• Log P: 5.074014
• Molar Refractivity: 138.5074 cm^3
• Polarizability: 52.238033 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.09
• LOG S: -7.67
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8