methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 349089
• Molecular Formular: C17H24N4O5
• Molecular Mass: 364.39626
• Monoisotopic Mass: 364.17466989
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCO)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)COC)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C17H24N4O5/c1-10(5-6-22)19-11-7-12-14(20-13(23)9-25-3)15(17(24)26-4)21(2)16(12)18-8-11/h7-8,10,19,22H,5-6,9H2,1-4H3,(H,20,23)
• InChIKey: PNUPEJRBPBGRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methoxyacetamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762454
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.3305704
• LogD (pH = 7.4): 0.3414293
• Log P: 0.3417513
• Molar Refractivity: 98.8264 cm^3
• Polarizability: 36.774086 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.15
• LOG S: -3.9
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 7