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

• ChemBase ID: 330568
• Molecular Formular: C27H36N4O5
• Molecular Mass: 496.59854
• Monoisotopic Mass: 496.26857027
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC(OC)(C)C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CC(OC)(C)C)C)NC(=O)C
• InChI: InChI=1S/C27H36N4O5/c1-17(15-27(3,4)36-7)29-20-14-22-23(30-18(2)32)24(26(33)35-6)31(25(22)28-16-20)13-12-19-8-10-21(34-5)11-9-19/h8-11,14,16-17,29H,12-13,15H2,1-7H3,(H,30,32)
• InChIKey: ALECZHMXEGQJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.701316
• LogD (pH = 7.4): 3.7114472
• Log P: 3.7116141
• Molar Refractivity: 142.012 cm^3
• Polarizability: 53.650307 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.83
• LOG S: -6.86
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9