methyl 3-benzamido-5-{[(2,6-dimethoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 834878
• Molecular Formular: C30H32N4O6
• Molecular Mass: 544.59828
• Monoisotopic Mass: 544.23218476
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1c(OC)cccc1OC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1c(OC)cccc1OC
• InChI: InChI=1S/C30H32N4O6/c1-37-24-12-7-13-25(38-2)23(24)17-31-20-15-22-26(33-29(35)19-9-5-4-6-10-19)27(30(36)39-3)34(28(22)32-16-20)18-21-11-8-14-40-21/h4-7,9-10,12-13,15-16,21,31H,8,11,14,17-18H2,1-3H3,(H,33,35)
• InChIKey: YPBJRRWSGQAGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-{[(2,6-dimethoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-{[(2,6-dimethoxyphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-[(2,6-dimethoxybenzyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082271
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.4038944
• LogD (pH = 7.4): 4.4112396
• Log P: 4.411334
• Molar Refractivity: 153.2607 cm^3
• Polarizability: 57.723953 Å^3
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.77
• LOG S: -7.73
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 8