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

• ChemBase ID: 317938
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)c2ccc(cc2)OC)c2c(n1C)ncc(c2)NC(C)C
• InChI: InChI=1S/C21H24N4O4/c1-12(2)23-14-10-16-17(18(21(27)29-5)25(3)19(16)22-11-14)24-20(26)13-6-8-15(28-4)9-7-13/h6-12,23H,1-5H3,(H,24,26)
• InChIKey: CXBKPKSAMSRYOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1873846
• LogD (pH = 7.4): 3.1991732
• Log P: 3.1993263
• Molar Refractivity: 113.0976 cm^3
• Polarizability: 41.96484 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.99
• LOG S: -5.78
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4