methyl 3-cyclobutaneamido-5-[(oxan-4-yl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 408624
• Molecular Formular: C26H31N5O4
• Molecular Mass: 477.55544
• Monoisotopic Mass: 477.2376045
• SMILES: c1(n(c2c(c1NC(=O)C1CCC1)cc(NC1CCOCC1)cn2)CCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccn2)c2c(c1NC(=O)C1CCC1)cc(cn2)NC1CCOCC1
• InChI: InChI=1S/C26H31N5O4/c1-34-26(33)23-22(30-25(32)17-5-4-6-17)21-15-20(29-19-9-13-35-14-10-19)16-28-24(21)31(23)12-8-18-7-2-3-11-27-18/h2-3,7,11,15-17,19,29H,4-6,8-10,12-14H2,1H3,(H,30,32)
• InChIKey: ARZLDSGHKFMBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-cyclobutaneamido-5-[(oxan-4-yl)amino]-1-[2-(pyridin-2-yl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-cyclobutaneamido-5-(oxan-4-ylamino)-1-[2-(pyridin-2-yl)ethyl]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(cyclobutylcarbonyl)amino]-1-[2-(2-pyridinyl)ethyl]-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.301891
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4928439
• LogD (pH = 7.4): 2.736024
• Log P: 2.7402763
• Molar Refractivity: 133.9051 cm^3
• Polarizability: 50.62848 Å^3
• Polar Surface Area: 107.37 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: 2.73
• LOG S: -6.67
• Polar Surface Area: 107.37 Å^2
• Rotatable Bonds: 8