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

• ChemBase ID: 341701
• Molecular Formular: C20H24N4O5
• Molecular Mass: 400.42836
• Monoisotopic Mass: 400.17466989
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(C)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(C)C)NC(=O)c1ccco1
• InChI: InChI=1S/C20H24N4O5/c1-12(2)22-13-10-14-16(23-19(25)15-6-5-8-29-15)17(20(26)28-4)24(7-9-27-3)18(14)21-11-13/h5-6,8,10-12,22H,7,9H2,1-4H3,(H,23,25)
• InChIKey: ZXMHQIYMPGSAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-2-amido)-1-(2-methoxyethyl)-5-[(propan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(furan-2-amido)-5-(isopropylamino)-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(2-furoylamino)-5-(isopropylamino)-1-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3597293
• LogD (pH = 7.4): 2.3701031
• Log P: 2.3702686
• Molar Refractivity: 110.0688 cm^3
• Polarizability: 40.73945 Å^3
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.87
• LOG S: -5.09
• Polar Surface Area: 107.62 Å^2
• Rotatable Bonds: 6