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

• ChemBase ID: 324037
• Molecular Formular: C22H28N4O6
• Molecular Mass: 444.48092
• Monoisotopic Mass: 444.20088464
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCC(O)CO)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: OCC(CNc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2CCC(C)C)C(=O)OC)O
• InChI: InChI=1S/C22H28N4O6/c1-13(2)6-7-26-19(22(30)31-3)18(25-21(29)17-5-4-8-32-17)16-9-14(10-24-20(16)26)23-11-15(28)12-27/h4-5,8-10,13,15,23,27-28H,6-7,11-12H2,1-3H3,(H,25,29)
• InChIKey: ALFIQZAEMNNQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.549686
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9260514
• LogD (pH = 7.4): 1.9342067
• Log P: 1.9343423
• Molar Refractivity: 120.5349 cm^3
• Polarizability: 44.990356 Å^3
• Polar Surface Area: 138.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 4
• Log P: 3.18
• LOG S: -5.05
• Polar Surface Area: 138.85 Å^2
• Rotatable Bonds: 9