methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 503999
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CCO)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C25H32N4O4/c1-16(2)15-29-23(25(32)33-4)22(28-21(31)12-18-8-6-5-7-9-18)20-13-19(14-26-24(20)29)27-17(3)10-11-30/h5-9,13-14,16-17,27,30H,10-12,15H2,1-4H3,(H,28,31)
• InChIKey: HIQWAAQVBFZDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methylpropyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-1-isobutyl-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.271813
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.5841403
• LogD (pH = 7.4): 3.594328
• Log P: 3.5945158
• Molar Refractivity: 130.8391 cm^3
• Polarizability: 49.28935 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.49
• LOG S: -6.38
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 9