methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 324713
• Molecular Formular: C31H34N4O6
• Molecular Mass: 558.62486
• Monoisotopic Mass: 558.24783483
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1ccc(cc1)OCCO)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: OCCOc1ccc(cc1)CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C31H34N4O6/c1-39-31(38)28-27(34-30(37)23-12-15-40-20-23)26-17-24(32-18-22-7-9-25(10-8-22)41-16-14-36)19-33-29(26)35(28)13-11-21-5-3-2-4-6-21/h2-10,17,19,23,32,36H,11-16,18,20H2,1H3,(H,34,37)
• InChIKey: PRUYQXDAUSQWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-({[4-(2-hydroxyethoxy)phenyl]methyl}amino)-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[4-(2-hydroxyethoxy)benzyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247124
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.7432044
• LogD (pH = 7.4): 3.751453
• Log P: 3.7516189
• Molar Refractivity: 157.5279 cm^3
• Polarizability: 59.454815 Å^3
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: 4.12
• LOG S: -7.17
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 12