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

• ChemBase ID: 545403
• Molecular Formular: C21H26N4O5
• Molecular Mass: 414.45494
• Monoisotopic Mass: 414.19031995
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CO)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C21H26N4O5/c1-12(2)9-25-18(21(28)29-4)17(24-20(27)14-5-6-30-11-14)16-7-15(8-22-19(16)25)23-13(3)10-26/h5-8,11-13,23,26H,9-10H2,1-4H3,(H,24,27)
• InChIKey: YSGUUNYXNFQUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.133892
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6870234
• LogD (pH = 7.4): 2.6945317
• Log P: 2.6946363
• Molar Refractivity: 114.4357 cm^3
• Polarizability: 42.49968 Å^3
• Polar Surface Area: 118.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.25
• LOG S: -4.8
• Polar Surface Area: 118.62 Å^2
• Rotatable Bonds: 7