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

• ChemBase ID: 680727
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cc(ccc1)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3cccc(c3)C)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C27H34N4O4/c1-5-18(3)26(32)30-23-22-13-20(28-14-19-9-6-8-17(2)12-19)15-29-25(22)31(24(23)27(33)34-4)16-21-10-7-11-35-21/h6,8-9,12-13,15,18,21,28H,5,7,10-11,14,16H2,1-4H3,(H,30,32)
• InChIKey: RWUPYWNXLCPOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methylbutanamido)-5-{[(3-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-methylbutanamido)-5-{[(3-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-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): 5.065986
• LogD (pH = 7.4): 5.073861
• Log P: 5.074014
• Molar Refractivity: 138.5074 cm^3
• Polarizability: 52.23781 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: 5.14
• LOG S: -7.87
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8