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

• ChemBase ID: 323551
• Molecular Formular: C26H32N4O5
• Molecular Mass: 480.55608
• Monoisotopic Mass: 480.23727014
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CO)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C26H32N4O5/c1-17(15-31)28-20-13-21-22(29-25(32)19-10-12-35-16-19)23(26(33)34-2)30(24(21)27-14-20)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,17,19,28,31H,6,9-12,15-16H2,1-2H3,(H,29,32)
• InChIKey: YYRFOKUMGJYQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 11.247361
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0382533
• LogD (pH = 7.4): 3.045804
• Log P: 3.0459607
• Molar Refractivity: 135.4719 cm^3
• Polarizability: 51.034485 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 10
• H Acceptors: 7
• H Donor: 3
• Log P: 3.55
• LOG S: -6.06