methyl 3-(furan-3-amido)-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 827613
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC/C(=C/C)/C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: C/C=C(/CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC)\C
• InChI: InChI=1S/C23H28N4O4/c1-6-15(4)10-24-17-9-18-19(26-22(28)16-7-8-31-13-16)20(23(29)30-5)27(12-14(2)3)21(18)25-11-17/h6-9,11,13-14,24H,10,12H2,1-5H3,(H,26,28)/b15-6+
• InChIKey: ROADCTAKJJBKJM-GIDUJCDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-3-amido)-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(furan-3-amido)-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(3-furoylamino)-1-isobutyl-5-{[(2E)-2-methyl-2-buten-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.134431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3205156
• LogD (pH = 7.4): 4.329288
• Log P: 4.329409
• Molar Refractivity: 122.8428 cm^3
• Polarizability: 45.283028 Å^3
• Polar Surface Area: 98.39 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: 5.4
• LOG S: -6.37
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 7