2-(2-{[4-(2-amino-6-hydroxypyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 845995
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1c(N2CCN(Cc3c(OCC(=O)N)cccc3)CC2)cc(nc1N)O
• Canonical SMILES: NC(=O)COc1ccccc1CN1CCN(CC1)c1cc(O)nc(n1)N
• InChI: InChI=1S/C17H22N6O3/c18-14(24)11-26-13-4-2-1-3-12(13)10-22-5-7-23(8-6-22)15-9-16(25)21-17(19)20-15/h1-4,9H,5-8,10-11H2,(H2,18,24)(H3,19,20,21,25)
• InChIKey: QNJJVUBUARZASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(2-amino-6-hydroxypyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(2-{[4-(2-amino-6-hydroxypyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(2-{[4-(2-amino-6-hydroxypyrimidin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552273
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.53484964
• LogD (pH = 7.4): 0.83142257
• Log P: 0.9779512
• Molar Refractivity: 99.4379 cm^3
• Polarizability: 36.6295 Å^3
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.62
• LOG S: -2.35
• Polar Surface Area: 130.83 Å^2
• Rotatable Bonds: 6