methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 461868
• Molecular Formular: C34H36N4O5
• Molecular Mass: 580.67344
• Monoisotopic Mass: 580.26857027
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCc1ccc(C#CC(O)(C)C)cc1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C34H36N4O5/c1-34(2,41)17-15-24-11-13-25(14-12-24)21-35-26-20-27-29(37-32(39)28-10-7-19-43-28)30(33(40)42-3)38(31(27)36-22-26)18-16-23-8-5-4-6-9-23/h4-6,8-9,11-14,20,22,28,35,41H,7,10,16,18-19,21H2,1-3H3,(H,37,39)
• InChIKey: NZSKRXQYBJZBDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-({[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}amino)-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.690839
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.305944
• LogD (pH = 7.4): 5.3140078
• Log P: 5.314326
• Molar Refractivity: 166.0212 cm^3
• Polarizability: 63.18408 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 4.89
• LOG S: -9.68
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 11