methyl 1-benzyl-5-[(3-hydroxybutyl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 381535
• Molecular Formular: C25H30N4O5
• Molecular Mass: 466.5295
• Monoisotopic Mass: 466.22162008
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCCC(O)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCCC(O)C
• InChI: InChI=1S/C25H30N4O5/c1-16(30)10-11-26-18-13-19-21(28-24(31)20-9-6-12-34-20)22(25(32)33-2)29(23(19)27-14-18)15-17-7-4-3-5-8-17/h3-5,7-8,13-14,16,20,26,30H,6,9-12,15H2,1-2H3,(H,28,31)
• InChIKey: SAXJQWXBJHPCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-[(3-hydroxybutyl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-5-[(3-hydroxybutyl)amino]-3-(oxolane-2-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-5-[(3-hydroxybutyl)amino]-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688084
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6730473
• LogD (pH = 7.4): 2.683626
• Log P: 2.683978
• Molar Refractivity: 130.7253 cm^3
• Polarizability: 49.271286 Å^3
• Polar Surface Area: 114.71 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: 3.51
• LOG S: -7.04
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 9