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

• ChemBase ID: 702479
• Molecular Formular: C22H28N4O5
• Molecular Mass: 428.48152
• Monoisotopic Mass: 428.20597002
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC(CO)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2CCC(C)C)C(=O)OC)C
• InChI: InChI=1S/C22H28N4O5/c1-13(2)7-8-26-19(22(29)30-4)18(25-21(28)17-6-5-9-31-17)16-10-15(11-23-20(16)26)24-14(3)12-27/h5-6,9-11,13-14,24,27H,7-8,12H2,1-4H3,(H,25,28)
• InChIKey: HENRZUIEYZWGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.550868
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9736295
• LogD (pH = 7.4): 2.9811254
• Log P: 2.9812522
• Molar Refractivity: 118.9912 cm^3
• Polarizability: 44.336605 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: 3.78
• LOG S: -5.45
• Polar Surface Area: 118.62 Å^2
• Rotatable Bonds: 8