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

• ChemBase ID: 354878
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC(C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC(C)C)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C17H24N4O4/c1-10(2)7-18-11-6-12-14(20-13(22)9-24-4)15(17(23)25-5)21(3)16(12)19-8-11/h6,8,10,18H,7,9H2,1-5H3,(H,20,22)
• InChIKey: HJSGJVPDLGTTHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 2.69
• LOG S: -4.62

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.762468
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.786618
• LogD (pH = 7.4): 1.799276
• Log P: 1.7996217
• Molar Refractivity: 96.9941 cm^3
• Polarizability: 36.118908 Å^3
• Polar Surface Area: 94.48 Å^2