2-[(6-{1H-pyrrolo[2,3-b]pyridin-4-yl}quinazolin-4-yl)amino]ethan-1-ol

• ChemBase ID: 585987
• Molecular Formular: C17H15N5O
• Molecular Mass: 305.3339
• Monoisotopic Mass: 305.12766013
• SMILES: c12cc(c3c4c([nH]cc4)ncc3)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C17H15N5O/c23-8-7-20-17-14-9-11(1-2-15(14)21-10-22-17)12-3-5-18-16-13(12)4-6-19-16/h1-6,9-10,23H,7-8H2,(H,18,19)(H,20,21,22)
• InChIKey: XVXLVIYXGBZPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5886688
• LogD (pH = 7.4): 1.696442
• Log P: 1.6979731
• Molar Refractivity: 89.6185 cm^3
• Polarizability: 36.14476 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.45
• LOG S: -4.63
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4