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

• ChemBase ID: 604567
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c12nc(cc(c3nc(nc(c3)C)N)c1cc[nH]2)NCCO
• Canonical SMILES: OCCNc1cc(c2cc(C)nc(n2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H16N6O/c1-8-6-11(19-14(15)18-8)10-7-12(16-4-5-21)20-13-9(10)2-3-17-13/h2-3,6-7,21H,4-5H2,1H3,(H2,15,18,19)(H2,16,17,20)
• InChIKey: VWXNWDSMLBZUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761196
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.51905584
• LogD (pH = 7.4): 0.68719995
• Log P: 0.68972665
• Molar Refractivity: 82.4062 cm^3
• Polarizability: 31.479956 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.6
• LOG S: -1.79
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4