methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 373415
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(c(cc1)OC)OC)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H32N4O5/c1-15(2)9-10-29-23(25(31)34-6)22(28-16(3)30)19-12-18(14-27-24(19)29)26-13-17-7-8-20(32-4)21(11-17)33-5/h7-8,11-12,14-15,26H,9-10,13H2,1-6H3,(H,28,30)
• InChIKey: QNJZKOOYWKKNDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-acetamido-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(3,4-dimethoxybenzyl)amino]-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7410176
• LogD (pH = 7.4): 3.7493455
• Log P: 3.7494888
• Molar Refractivity: 132.7577 cm^3
• Polarizability: 50.032 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.67
• LOG S: -6.52
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 7