4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(1,2-oxazol-5-yl)phenol

• ChemBase ID: 663185
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(c2oncc2)c(cc1)O)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc(c(c2)c2ccno2)O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H18N4O3/c1-25-9-8-20-18-11-14(13-4-6-21-19(13)23-18)12-2-3-16(24)15(10-12)17-5-7-22-26-17/h2-7,10-11,24H,8-9H2,1H3,(H2,20,21,23)
• InChIKey: AORQMSUOSBFCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 2-isoxazol-5-yl-4-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.57667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8021365
• LogD (pH = 7.4): 2.464141
• Log P: 2.5174894
• Molar Refractivity: 100.0638 cm^3
• Polarizability: 39.833504 Å^3
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.78
• LOG S: -2.69
• Polar Surface Area: 96.2 Å^2
• Rotatable Bonds: 6