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

• ChemBase ID: 829374
• Molecular Formular: C35H38N4O5
• Molecular Mass: 594.70002
• Monoisotopic Mass: 594.28422034
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1ccc(C#CC(O)(C)C)cc1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C35H38N4O5/c1-35(2,42)17-15-25-11-13-26(14-12-25)21-36-28-20-29-30(38-33(40)27-16-19-44-23-27)31(34(41)43-3)39(32(29)37-22-28)18-7-10-24-8-5-4-6-9-24/h4-6,8-9,11-14,20,22,27,36,42H,7,10,16,18-19,21,23H2,1-3H3,(H,38,40)
• InChIKey: PEJXTCYDSLHRNI-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-3-amido)-1-(3-phenylpropyl)-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-3-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.245948
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 5.439136
• LogD (pH = 7.4): 5.44744
• Log P: 5.4476066
• Molar Refractivity: 170.8782 cm^3
• Polarizability: 65.02638 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 4.98
• LOG S: -9.99
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 12