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

• ChemBase ID: 716554
• Molecular Formular: C28H36N4O4
• Molecular Mass: 492.60984
• Monoisotopic Mass: 492.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CC)CC)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1COCC1)c(n2CCCc1ccccc1)C(=O)OC)CC
• InChI: InChI=1S/C28H36N4O4/c1-4-21(5-2)30-22-16-23-24(31-27(33)20-13-15-36-18-20)25(28(34)35-3)32(26(23)29-17-22)14-9-12-19-10-7-6-8-11-19/h6-8,10-11,16-17,20-21,30H,4-5,9,12-15,18H2,1-3H3,(H,31,33)
• InChIKey: LCNVLBQHLQPMRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.1275344
• LogD (pH = 7.4): 5.1377244
• Log P: 5.1379156
• Molar Refractivity: 142.9762 cm^3
• Polarizability: 54.082382 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.91
• LOG S: -7.0
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9