methyl 3-(furan-3-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 469189
• Molecular Formular: C24H32N4O5
• Molecular Mass: 456.53468
• Monoisotopic Mass: 456.23727014
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CC(O)(C)C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C24H32N4O5/c1-14(2)12-28-20(23(30)32-6)19(27-22(29)16-7-8-33-13-16)18-9-17(11-25-21(18)28)26-15(3)10-24(4,5)31/h7-9,11,13-15,26,31H,10,12H2,1-6H3,(H,27,29)
• InChIKey: UZQQVZGRVFCQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-3-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(furan-3-amido)-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(3-furoylamino)-5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.134268
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4415195
• LogD (pH = 7.4): 3.4516091
• Log P: 3.4517477
• Molar Refractivity: 128.3581 cm^3
• Polarizability: 48.004524 Å^3
• Polar Surface Area: 118.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 4.32
• LOG S: -5.9
• Polar Surface Area: 118.62 Å^2
• Rotatable Bonds: 8