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

• ChemBase ID: 613404
• Molecular Formular: C26H32N4O6
• Molecular Mass: 496.55548
• Monoisotopic Mass: 496.23218476
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(O)CO)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: OCC(CNc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)O
• InChI: InChI=1S/C26H32N4O6/c1-35-26(34)23-22(29-25(33)18-9-11-36-16-18)21-12-19(27-14-20(32)15-31)13-28-24(21)30(23)10-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,20,27,31-32H,5,8-11,14-16H2,1H3,(H,29,33)
• InChIKey: OAYBJGAMJAZNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.246654
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.9906682
• LogD (pH = 7.4): 1.9988853
• Log P: 1.9990507
• Molar Refractivity: 137.0156 cm^3
• Polarizability: 51.676533 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 4
• Log P: 2.95
• LOG S: -5.5
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11