4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 688302
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: n1c(N2CC(=O)N(Cc3ccc(cc3)OC)CC2)cc(nc1N)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H21N5O2/c1-12-9-15(20-17(18)19-12)21-7-8-22(16(23)11-21)10-13-3-5-14(24-2)6-4-13/h3-6,9H,7-8,10-11H2,1-2H3,(H2,18,19,20)
• InChIKey: UGMIUJJRQHMZSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(2-amino-6-methyl-4-pyrimidinyl)-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.992554
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.57592887
• LogD (pH = 7.4): 0.60777235
• Log P: 1.2471368
• Molar Refractivity: 93.5093 cm^3
• Polarizability: 34.38953 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.08
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 4