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

• ChemBase ID: 678372
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1c(OC)cccc1)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3ccccc3OC)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C27H34N4O5/c1-5-17(2)26(32)30-23-21-13-19(28-14-18-9-6-7-11-22(18)34-3)15-29-25(21)31(24(23)27(33)35-4)16-20-10-8-12-36-20/h6-7,9,11,13,15,17,20,28H,5,8,10,12,14,16H2,1-4H3,(H,30,32)
• InChIKey: BXNPKUVYLLIBNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-methoxyphenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-methoxyphenyl)methyl]amino}-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-methoxybenzyl)amino]-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.395164
• LogD (pH = 7.4): 4.402772
• Log P: 4.4029217
• Molar Refractivity: 139.9294 cm^3
• Polarizability: 53.000027 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.56
• LOG S: -7.29
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8