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

• ChemBase ID: 581454
• Molecular Formular: C24H30N4O4
• Molecular Mass: 438.5194
• Monoisotopic Mass: 438.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NCC(C)C
• InChI: InChI=1S/C24H30N4O4/c1-15(2)13-25-18-12-20-21(27-16(3)29)22(24(30)32-5)28(23(20)26-14-18)11-10-17-6-8-19(31-4)9-7-17/h6-9,12,14-15,25H,10-11,13H2,1-5H3,(H,27,29)
• InChIKey: MPHQKJVPWYAGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8171406
• LogD (pH = 7.4): 3.8290164
• Log P: 3.8292062
• Molar Refractivity: 126.3715 cm^3
• Polarizability: 47.429382 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: 5.05
• LOG S: -6.57
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7