methyl 3-(4-methoxybenzamido)-5-[(1-methoxypropan-2-yl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 819915
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(COC)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)c1ccc(cc1)OC)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C22H26N4O5/c1-13(12-29-3)24-15-10-17-18(19(22(28)31-5)26(2)20(17)23-11-15)25-21(27)14-6-8-16(30-4)9-7-14/h6-11,13,24H,12H2,1-5H3,(H,25,27)
• InChIKey: KHPPXGXCTGIEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methoxybenzamido)-5-[(1-methoxypropan-2-yl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-methoxybenzamido)-5-[(1-methoxypropan-2-yl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(4-methoxybenzoyl)amino]-5-[(2-methoxy-1-methylethyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7873328
• LogD (pH = 7.4): 2.795438
• Log P: 2.7955427
• Molar Refractivity: 119.3925 cm^3
• Polarizability: 44.5132 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.32
• LOG S: -5.57
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 6