methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 615483
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCCc1ccccc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCCc1ccccc1
• InChI: InChI=1S/C29H30N4O4/c1-36-29(35)26-25(32-28(34)21-11-6-3-7-12-21)24-17-22(30-15-14-20-9-4-2-5-10-20)18-31-27(24)33(26)19-23-13-8-16-37-23/h2-7,9-12,17-18,23,30H,8,13-16,19H2,1H3,(H,32,34)
• InChIKey: BLDVEKZWYHMRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-[(2-phenylethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-[(2-phenylethyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082696
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0041814
• LogD (pH = 7.4): 5.0151954
• Log P: 5.015338
• Molar Refractivity: 145.0893 cm^3
• Polarizability: 54.44265 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.41
• LOG S: -8.14
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9