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

• ChemBase ID: 436899
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: c1(c(c2c(n1CC(C)C)ncc(NC1C3CC4CC1CC(C3)C4)c2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C28H34N4O4/c1-15(2)13-32-25(28(34)35-3)24(31-27(33)18-4-5-36-14-18)22-11-21(12-29-26(22)32)30-23-19-7-16-6-17(9-19)10-20(23)8-16/h4-5,11-12,14-17,19-20,23,30H,6-10,13H2,1-3H3,(H,31,33)
• InChIKey: OYCVAGFINFTDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(adamantan-2-yl)amino]-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-(adamantan-2-ylamino)-3-(furan-3-amido)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-(2-adamantylamino)-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.134471
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.134576
• LogD (pH = 7.4): 5.1438384
• Log P: 5.1439657
• Molar Refractivity: 139.1748 cm^3
• Polarizability: 52.547783 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.36
• LOG S: -7.31
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 6