methyl 3-cyclobutaneamido-5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 557970
• Molecular Formular: C30H33N5O5
• Molecular Mass: 543.61352
• Monoisotopic Mass: 543.24816918
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NCc1c(c(OC)ccc1)OC)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NCc1cccc(c1OC)OC
• InChI: InChI=1S/C30H33N5O5/c1-38-24-12-7-10-20(27(24)39-2)17-32-22-16-23-25(34-29(36)19-8-6-9-19)26(30(37)40-3)35(28(23)33-18-22)15-13-21-11-4-5-14-31-21/h4-5,7,10-12,14,16,18-19,32H,6,8-9,13,15,17H2,1-3H3,(H,34,36)
• InChIKey: NGQOICIPSKBHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutaneamido-5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclobutaneamido-5-{[(2,3-dimethoxyphenyl)methyl]amino}-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclobutylcarbonyl)amino]-5-[(2,3-dimethoxybenzyl)amino]-1-[2-(2-pyridinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3018875
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.942307
• LogD (pH = 7.4): 4.183988
• Log P: 4.188221
• Molar Refractivity: 152.9686 cm^3
• Polarizability: 57.92091 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.2
• LOG S: -7.65
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 9