2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 643856
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)ncc(c1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H27N5O/c1-14-3-5-16(6-4-14)12-23-8-9-24(13-17(23)7-10-25)19-21-11-15(2)18(20)22-19/h3-6,11,17,25H,7-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: AGXGNIIDOSCFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4-amino-5-methyl-2-pyrimidinyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Log P: 2.6301572
• Molar Refractivity: 103.6838 cm^3
• Polarizability: 38.242096 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.921721
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0086657135
• LogD (pH = 7.4): 2.112376

供应商提供(Chembridge)

• Log P: 2.99
• LOG S: -3.23
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2