4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase ID: 716537
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)N)cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc(cc2)C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H18N4O2/c1-23-9-8-19-15-10-14(13-6-7-20-17(13)21-15)11-2-4-12(5-3-11)16(18)22/h2-7,10H,8-9H2,1H3,(H2,18,22)(H2,19,20,21)
• InChIKey: HAONFEXLOHYFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• IUPAC Traditional name: 4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• Synonyms: 4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.313169
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1649952
• LogD (pH = 7.4): 1.7239437
• Log P: 1.7399232
• Molar Refractivity: 90.7056 cm^3
• Polarizability: 35.11243 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.21
• LOG S: -2.5
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6