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

• ChemBase ID: 360347
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCC(C)(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)C
• InChI: InChI=1S/C25H32N4O4/c1-16(30)28-21-20-13-18(27-15-25(2,3)4)14-26-23(20)29(22(21)24(31)33-6)12-11-17-7-9-19(32-5)10-8-17/h7-10,13-14,27H,11-12,15H2,1-6H3,(H,28,30)
• InChIKey: XGRSZMJOAQMKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.195577
• LogD (pH = 7.4): 4.207023
• Log P: 4.207207
• Molar Refractivity: 130.7696 cm^3
• Polarizability: 49.26932 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: 5.45
• LOG S: -6.9
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8