N-(2-methoxy-5-methylphenyl)-2-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetamide

• ChemBase ID: 672924
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1c2[nH]ccc2ccc1NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CNc1ccc2c(n1)[nH]cc2)C
• InChI: InChI=1S/C17H18N4O2/c1-11-3-5-14(23-2)13(9-11)20-16(22)10-19-15-6-4-12-7-8-18-17(12)21-15/h3-9H,10H2,1-2H3,(H,20,22)(H2,18,19,21)
• InChIKey: APNRRYNZOYRBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-methylphenyl)-2-({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetamide
• IUPAC Traditional name: N-(2-methoxy-5-methylphenyl)-2-{1H-pyrrolo[2,3-b]pyridin-6-ylamino}acetamide
• Synonyms: N~1~-(2-methoxy-5-methylphenyl)-N~2~-1H-pyrrolo[2,3-b]pyridin-6-ylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008961
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.941239
• LogD (pH = 7.4): 2.5387812
• Log P: 2.5570683
• Molar Refractivity: 91.3138 cm^3
• Polarizability: 33.865 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.26
• LOG S: -3.39
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 5