1-{4-[4-(6-amino-2-methylpyrimidin-4-yl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase ID: 784730
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(nc(nc(c1)N)C)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Nc1cc(nc(n1)C)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C17H21N5O/c1-12(23)14-3-5-15(6-4-14)21-7-9-22(10-8-21)17-11-16(18)19-13(2)20-17/h3-6,11H,7-10H2,1-2H3,(H2,18,19,20)
• InChIKey: RCLFVQKVHPUVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(6-amino-2-methylpyrimidin-4-yl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(6-amino-2-methylpyrimidin-4-yl)piperazin-1-yl]phenyl}ethanone
• Synonyms: 1-{4-[4-(6-amino-2-methylpyrimidin-4-yl)piperazin-1-yl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.5634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15970199
• LogD (pH = 7.4): 1.5947976
• Log P: 2.524182
• Molar Refractivity: 94.0541 cm^3
• Polarizability: 33.681396 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -2.45
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3