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

• ChemBase ID: 461363
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCCC)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: CCCNc1cnc2c(c1)c(NC(=O)C1CCCO1)c(n2Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C24H28N4O4/c1-3-11-25-17-13-18-20(27-23(29)19-10-7-12-32-19)21(24(30)31-2)28(22(18)26-14-17)15-16-8-5-4-6-9-16/h4-6,8-9,13-14,19,25H,3,7,10-12,15H2,1-2H3,(H,27,29)
• InChIKey: LRMIYLDQWMSIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7655444
• LogD (pH = 7.4): 3.7765183
• Log P: 3.7768757
• Molar Refractivity: 124.4214 cm^3
• Polarizability: 46.797344 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.65
• LOG S: -7.31
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6