methyl 1-benzyl-5-[(oxan-4-yl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 365351
• Molecular Formular: C26H30N4O5
• Molecular Mass: 478.5402
• Monoisotopic Mass: 478.22162008
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC1CCOCC1)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCOCC1
• InChI: InChI=1S/C26H30N4O5/c1-33-26(32)23-22(29-25(31)21-8-5-11-35-21)20-14-19(28-18-9-12-34-13-10-18)15-27-24(20)30(23)16-17-6-3-2-4-7-17/h2-4,6-7,14-15,18,21,28H,5,8-13,16H2,1H3,(H,29,31)
• InChIKey: PTYMIOJQLGFYDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-[(oxan-4-yl)amino]-3-(oxolane-2-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-5-(oxan-4-ylamino)-3-(oxolane-2-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-3-[(tetrahydro-2-furanylcarbonyl)amino]-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688077
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8499768
• LogD (pH = 7.4): 2.8584075
• Log P: 2.8587315
• Molar Refractivity: 133.6243 cm^3
• Polarizability: 50.45756 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.23
• LOG S: -7.08
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 7