methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[(4-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 608992
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(cc1)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)C)NC(=O)CC(C)C
• InChI: InChI=1S/C25H32N4O4/c1-16(2)12-21(30)28-22-20-13-19(26-14-18-8-6-17(3)7-9-18)15-27-24(20)29(10-11-32-4)23(22)25(31)33-5/h6-9,13,15-16,26H,10-12,14H2,1-5H3,(H,28,30)
• InChIKey: XTFDDBBTCWELPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[(4-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[(4-methylphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-5-[(4-methylbenzyl)amino]-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.344401
• LogD (pH = 7.4): 4.3523364
• Log P: 4.352483
• Molar Refractivity: 131.2703 cm^3
• Polarizability: 49.283638 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.77
• LOG S: -7.08
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8