methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 339562
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCCC)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CCOC)C(=O)OC
• InChI: InChI=1S/C23H28N4O4/c1-4-10-24-17-14-18-20(26-19(28)13-16-8-6-5-7-9-16)21(23(29)31-3)27(11-12-30-2)22(18)25-15-17/h5-9,14-15,24H,4,10-13H2,1-3H3,(H,26,28)
• InChIKey: PHJRPIVCKYIDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-3-(2-phenylacetamido)-5-(propylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-3-[(phenylacetyl)amino]-5-(propylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3841314
• LogD (pH = 7.4): 3.3959255
• Log P: 3.3961349
• Molar Refractivity: 121.8345 cm^3
• Polarizability: 45.681747 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.96
• LOG S: -6.24
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7