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

• ChemBase ID: 566792
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(C)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCc1ccccc1)ncc(c2)NC(C)C
• InChI: InChI=1S/C25H30N4O4/c1-16(2)27-18-14-19-21(28-24(30)20-10-7-13-33-20)22(25(31)32-3)29(23(19)26-15-18)12-11-17-8-5-4-6-9-17/h4-6,8-9,14-16,20,27H,7,10-13H2,1-3H3,(H,28,30)
• InChIKey: OZYQIYAJRUPRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9485319
• LogD (pH = 7.4): 3.9592373
• Log P: 3.9595895
• Molar Refractivity: 129.0712 cm^3
• Polarizability: 48.56062 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: 4.76
• LOG S: -6.54
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7