methyl 5-[(cyclohexylmethyl)amino]-1-methyl-3-(2-phenoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 380746
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC1CCCCC1)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)COc1ccccc1)cc(cn2)NCC1CCCCC1
• InChI: InChI=1S/C25H30N4O4/c1-29-23(25(31)32-2)22(28-21(30)16-33-19-11-7-4-8-12-19)20-13-18(15-27-24(20)29)26-14-17-9-5-3-6-10-17/h4,7-8,11-13,15,17,26H,3,5-6,9-10,14,16H2,1-2H3,(H,28,30)
• InChIKey: SNPBUADRSKKERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(cyclohexylmethyl)amino]-1-methyl-3-(2-phenoxyacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(cyclohexylmethyl)amino]-1-methyl-3-(2-phenoxyacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(cyclohexylmethyl)amino]-1-methyl-3-[(phenoxyacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.746942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3477144
• LogD (pH = 7.4): 4.3602757
• Log P: 4.3606267
• Molar Refractivity: 128.5036 cm^3
• Polarizability: 48.622223 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.75
• LOG S: -7.35
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8