2-{[4-(4-amino-5-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol

• ChemBase ID: 415539
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: n1c(c2c3c(nc(c2)NCCO)[nH]cc3)ncc(c1N)C
• Canonical SMILES: OCCNc1cc(c2ncc(c(n2)N)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H16N6O/c1-8-7-18-14(20-12(8)15)10-6-11(16-4-5-21)19-13-9(10)2-3-17-13/h2-3,6-7,21H,4-5H2,1H3,(H2,15,18,20)(H2,16,17,19)
• InChIKey: JHIAXHBVIMISQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-amino-5-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[4-(4-amino-5-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol
• Synonyms: 2-{[4-(4-amino-5-methylpyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.583253
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2885327
• LogD (pH = 7.4): 1.4710699
• Log P: 1.4739063
• Molar Refractivity: 93.8703 cm^3
• Polarizability: 30.804811 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: 0.42
• LOG S: -1.63
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4