2-{[2-amino-6-(2-ethoxyphenyl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase ID: 651743
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: n1c(nc(cc1NCCO)c1c(OCC)cccc1)N
• Canonical SMILES: OCCNc1nc(N)nc(c1)c1ccccc1OCC
• InChI: InChI=1S/C14H18N4O2/c1-2-20-12-6-4-3-5-10(12)11-9-13(16-7-8-19)18-14(15)17-11/h3-6,9,19H,2,7-8H2,1H3,(H3,15,16,17,18)
• InChIKey: KTYZPKLBULPORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-amino-6-(2-ethoxyphenyl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-amino-6-(2-ethoxyphenyl)pyrimidin-4-yl]amino}ethanol
• Synonyms: 2-{[2-amino-6-(2-ethoxyphenyl)pyrimidin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.553208
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7139278
• LogD (pH = 7.4): 1.4795079
• Log P: 1.5089415
• Molar Refractivity: 80.1443 cm^3
• Polarizability: 30.424686 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.84
• LOG S: -2.77
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 6