methyl 3-benzamido-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 604596
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC/C(=C/C)/C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: C/C=C(/CNc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC)\C
• InChI: InChI=1S/C26H30N4O4/c1-4-17(2)14-27-19-13-21-22(29-25(31)18-9-6-5-7-10-18)23(26(32)33-3)30(24(21)28-15-19)16-20-11-8-12-34-20/h4-7,9-10,13,15,20,27H,8,11-12,14,16H2,1-3H3,(H,29,31)/b17-4+
• InChIKey: HBRJXYRWMGTHCQ-HAVNEIBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-5-{[(2E)-2-methyl-2-buten-1-yl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3549767
• LogD (pH = 7.4): 4.363342
• Log P: 4.3634496
• Molar Refractivity: 134.8399 cm^3
• Polarizability: 50.209938 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.02
• LOG S: -7.49
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8