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

• ChemBase ID: 369187
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c12c(ccn1C)c(c1nc(nc(c1)NCCO)N)ccn2
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H16N6O/c1-20-6-3-10-9(2-4-17-13(10)20)11-8-12(16-5-7-21)19-14(15)18-11/h2-4,6,8,21H,5,7H2,1H3,(H3,15,16,18,19)
• InChIKey: KCIWCFIGTNPWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.555604
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.35447165
• LogD (pH = 7.4): 0.70785433
• Log P: 0.78203255
• Molar Refractivity: 82.7114 cm^3
• Polarizability: 31.477722 Å^3
• Polar Surface Area: 101.88 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: 1.89
• LOG S: -2.89
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 4