methyl 1-benzyl-3-cyclopropaneamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 340037
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(CC(O)(C)C)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NC(CC(O)(C)C)C
• InChI: InChI=1S/C26H32N4O4/c1-16(13-26(2,3)33)28-19-12-20-21(29-24(31)18-10-11-18)22(25(32)34-4)30(23(20)27-14-19)15-17-8-6-5-7-9-17/h5-9,12,14,16,18,28,33H,10-11,13,15H2,1-4H3,(H,29,31)
• InChIKey: KEHJXSPCBYLTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-3-cyclopropaneamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-cyclopropaneamido-5-[(4-hydroxy-4-methylpentan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-[(3-hydroxy-1,3-dimethylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298011
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7079346
• LogD (pH = 7.4): 3.7171223
• Log P: 3.717294
• Molar Refractivity: 133.4418 cm^3
• Polarizability: 50.40456 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.32
• LOG S: -8.1
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 9