methyl 3-acetamido-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 392354
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(C(O)(C)C)C)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NC(C(O)(C)C)C
• InChI: InChI=1S/C17H24N4O4/c1-9(17(3,4)24)19-11-7-12-13(20-10(2)22)14(16(23)25-6)21(5)15(12)18-8-11/h7-9,19,24H,1-6H3,(H,20,22)
• InChIKey: GZAJBUSGZYVHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-5-[(3-hydroxy-3-methylbutan-2-yl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(2-hydroxy-1,2-dimethylpropyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47027
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.145352
• LogD (pH = 7.4): 1.1529316
• Log P: 1.1530648
• Molar Refractivity: 96.5646 cm^3
• Polarizability: 36.048412 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.83
• LOG S: -4.81
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5