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

• ChemBase ID: 581972
• Molecular Formular: C13H23N5O2
• Molecular Mass: 281.35402
• Monoisotopic Mass: 281.185175
• SMILES: n1c(N2CCN(CC2)CCO)cc(nc1N)OC(C)C
• Canonical SMILES: OCCN1CCN(CC1)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C13H23N5O2/c1-10(2)20-12-9-11(15-13(14)16-12)18-5-3-17(4-6-18)7-8-19/h9-10,19H,3-8H2,1-2H3,(H2,14,15,16)
• InChIKey: JPQZOKJWZXRMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.522016
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4477819
• LogD (pH = 7.4): 0.7268726
• Log P: 0.9692837
• Molar Refractivity: 80.3973 cm^3
• Polarizability: 29.511856 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -1.0
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5