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

• ChemBase ID: 581961
• Molecular Formular: C22H26N4O6
• Molecular Mass: 442.46504
• Monoisotopic Mass: 442.18523457
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(C(=O)OC)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)C(Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C22H26N4O6/c1-12(2)10-26-18(22(29)31-5)17(25-20(27)14-6-7-32-11-14)16-8-15(9-23-19(16)26)24-13(3)21(28)30-4/h6-9,11-13,24H,10H2,1-5H3,(H,25,27)
• InChIKey: DBYWTVYRGPDUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.10689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1595085
• LogD (pH = 7.4): 3.1607804
• Log P: 3.1608047
• Molar Refractivity: 119.0722 cm^3
• Polarizability: 44.509846 Å^3
• Polar Surface Area: 124.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.98
• LOG S: -5.54
• Polar Surface Area: 124.69 Å^2
• Rotatable Bonds: 7