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

• ChemBase ID: 330678
• Molecular Formular: C28H36N4O4
• Molecular Mass: 492.60984
• Monoisotopic Mass: 492.27365565
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)(C)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCCc1ccccc1)ncc(c2)NCC(C)(C)C
• InChI: InChI=1S/C28H36N4O4/c1-28(2,3)18-30-20-16-21-23(31-26(33)22-13-9-15-36-22)24(27(34)35-4)32(25(21)29-17-20)14-8-12-19-10-6-5-7-11-19/h5-7,10-11,16-17,22,30H,8-9,12-15,18H2,1-4H3,(H,31,33)
• InChIKey: NKBWZOHIMRDSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.241434
• LogD (pH = 7.4): 5.2527194
• Log P: 5.2530794
• Molar Refractivity: 142.6471 cm^3
• Polarizability: 54.082355 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.16
• LOG S: -7.8
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10