6-amino-2-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyrimidin-4-ol

• ChemBase ID: 738851
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n1c(nc(cc1N)O)CCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C17H22N4O2/c1-12(2)11-23-14-5-3-4-13(8-14)10-19-7-6-16-20-15(18)9-17(22)21-16/h3-5,8-9,19H,1,6-7,10-11H2,2H3,(H3,18,20,21,22)
• InChIKey: UJKNMYKCHCAOOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyrimidin-4-ol
• IUPAC Traditional name: 6-amino-2-{2-[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]ethyl}pyrimidin-4-ol
• Synonyms: 6-amino-2-[2-({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)ethyl]pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.364637
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.27711973
• LogD (pH = 7.4): 1.1496404
• Log P: 2.9157896
• Molar Refractivity: 92.0092 cm^3
• Polarizability: 34.64559 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.85
• LOG S: -2.92
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 8