6-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2-methylpyrimidin-4-ol

• ChemBase ID: 458657
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: n1c(cc(nc1C)CCNc1ncnc(c1)OC)O
• Canonical SMILES: COc1ncnc(c1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C12H15N5O2/c1-8-16-9(5-11(18)17-8)3-4-13-10-6-12(19-2)15-7-14-10/h5-7H,3-4H2,1-2H3,(H,13,14,15)(H,16,17,18)
• InChIKey: RXMFLQBTBLIFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{2-[(6-methoxypyrimidin-4-yl)amino]ethyl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.700757
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4824961
• LogD (pH = 7.4): 1.5755996
• Log P: 1.5769305
• Molar Refractivity: 72.3792 cm^3
• Polarizability: 26.030584 Å^3
• Polar Surface Area: 93.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.22
• LOG S: -3.0
• Polar Surface Area: 93.05 Å^2
• Rotatable Bonds: 5