methyl 5-[(butan-2-yl)amino]-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 399492
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCc1ccc(cc1)OC)C(=O)OC)C
• InChI: InChI=1S/C24H30N4O4/c1-6-15(2)26-18-13-20-21(27-16(3)29)22(24(30)32-5)28(23(20)25-14-18)12-11-17-7-9-19(31-4)10-8-17/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,29)
• InChIKey: KPUOBKOMFUWONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(butan-2-yl)amino]-3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-1-[2-(4-methoxyphenyl)ethyl]-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-(sec-butylamino)-1-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8700948
• LogD (pH = 7.4): 3.8806362
• Log P: 3.8808086
• Molar Refractivity: 126.3187 cm^3
• Polarizability: 47.429306 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.96
• LOG S: -6.45
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7