methyl 1-benzyl-3-(furan-3-amido)-5-[(2-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 659412
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCC(C)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCC(C)C
• InChI: InChI=1S/C25H26N4O4/c1-16(2)12-26-19-11-20-21(28-24(30)18-9-10-33-15-18)22(25(31)32-3)29(23(20)27-13-19)14-17-7-5-4-6-8-17/h4-11,13,15-16,26H,12,14H2,1-3H3,(H,28,30)
• InChIKey: MJRHYIPRQPRWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-3-(furan-3-amido)-5-[(2-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-(furan-3-amido)-5-[(2-methylpropyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-3-(3-furoylamino)-5-(isobutylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.112098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.681751
• LogD (pH = 7.4): 4.692489
• Log P: 4.6926365
• Molar Refractivity: 128.3372 cm^3
• Polarizability: 47.74694 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.47
• LOG S: -7.92
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 7