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

• ChemBase ID: 472937
• Molecular Formular: C14H16N6O2
• Molecular Mass: 300.31584
• Monoisotopic Mass: 300.13347378
• SMILES: c12nc(cc(c3nc(nc(c3)OC)N)c1cc[nH]2)NCCO
• Canonical SMILES: OCCNc1cc(c2cc(OC)nc(n2)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H16N6O2/c1-22-12-7-10(18-14(15)20-12)9-6-11(16-4-5-21)19-13-8(9)2-3-17-13/h2-3,6-7,21H,4-5H2,1H3,(H2,15,18,20)(H2,16,17,19)
• InChIKey: OVSKMUWTXYOPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74263
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.86920947
• LogD (pH = 7.4): 0.9933035
• Log P: 0.99514276
• Molar Refractivity: 84.5914 cm^3
• Polarizability: 32.237854 Å^3
• Polar Surface Area: 121.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.81
• LOG S: -2.08
• Polar Surface Area: 121.97 Å^2
• Rotatable Bonds: 5