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

• ChemBase ID: 434622
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(CC)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C24H28N4O3/c1-4-15(2)26-18-12-19-20(27-23(29)17-10-11-17)21(24(30)31-3)28(22(19)25-13-18)14-16-8-6-5-7-9-16/h5-9,12-13,15,17,26H,4,10-11,14H2,1-3H3,(H,27,29)
• InChIKey: IKZBLBCFGNQWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-5-[(butan-2-yl)amino]-3-cyclopropaneamido-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-cyclopropaneamido-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-5-(sec-butylamino)-3-[(cyclopropylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.29805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5198784
• LogD (pH = 7.4): 4.5294385
• Log P: 4.529615
• Molar Refractivity: 122.4997 cm^3
• Polarizability: 46.09817 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.07
• LOG S: -8.01
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7