methyl 3-acetamido-5-[(oxan-4-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 438477
• Molecular Formular: C21H28N4O5
• Molecular Mass: 416.47082
• Monoisotopic Mass: 416.20597002
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCOCC1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC1CCOCC1
• InChI: InChI=1S/C21H28N4O5/c1-13(26)23-18-17-10-15(24-14-5-8-29-9-6-14)11-22-20(17)25(19(18)21(27)28-2)12-16-4-3-7-30-16/h10-11,14,16,24H,3-9,12H2,1-2H3,(H,23,26)
• InChIKey: QVKGJCJMURUQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-5-[(oxan-4-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-5-(oxan-4-ylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-1-(tetrahydro-2-furanylmethyl)-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465221
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.099985
• LogD (pH = 7.4): 1.1090621
• Log P: 1.1092153
• Molar Refractivity: 113.5267 cm^3
• Polarizability: 42.73999 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.46
• LOG S: -5.06
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 6