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

• ChemBase ID: 833008
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(nccc1NCC)NCCc1nc(nc(c1)O)C
• Canonical SMILES: CCNc1ccnc(n1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C13H18N6O/c1-3-14-11-5-7-16-13(19-11)15-6-4-10-8-12(20)18-9(2)17-10/h5,7-8H,3-4,6H2,1-2H3,(H,17,18,20)(H2,14,15,16,19)
• InChIKey: LZVZWUGQDYINLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.700442
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.48140302
• LogD (pH = 7.4): 1.5051664
• Log P: 1.7201949
• Molar Refractivity: 80.4909 cm^3
• Polarizability: 28.30607 Å^3
• Polar Surface Area: 95.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.6
• LOG S: -3.42
• Polar Surface Area: 95.85 Å^2
• Rotatable Bonds: 6