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

• ChemBase ID: 531549
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC1CCC1)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCC1
• InChI: InChI=1S/C25H28N4O4/c1-32-25(31)22-21(28-24(30)20-11-6-12-33-20)19-13-18(27-17-9-5-10-17)14-26-23(19)29(22)15-16-7-3-2-4-8-16/h2-4,7-8,13-14,17,20,27H,5-6,9-12,15H2,1H3,(H,28,30)
• InChIKey: ONNMFSVJYVEBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7984
• LogD (pH = 7.4): 3.8073478
• Log P: 3.8076787
• Molar Refractivity: 126.961 cm^3
• Polarizability: 47.911694 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.51
• LOG S: -7.59
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7