2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-(2-phenylethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 664583
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(N2CC(N(CC2)CCc2ccccc2)CCO)cc(nc1N)OC
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C19H27N5O2/c1-26-18-13-17(21-19(20)22-18)24-11-10-23(16(14-24)8-12-25)9-7-15-5-3-2-4-6-15/h2-6,13,16,25H,7-12,14H2,1H3,(H2,20,21,22)
• InChIKey: VRVLFDQCVLMDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-(2-phenylethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1-(2-phenylethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-amino-6-methoxy-4-pyrimidinyl)-1-(2-phenylethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.784545
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0292437
• LogD (pH = 7.4): 1.55761
• Log P: 2.3287618
• Molar Refractivity: 105.1331 cm^3
• Polarizability: 39.003487 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.35
• LOG S: -2.81
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7