2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 593755
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(N2CC(N(Cc3cc(OC)ccc3)CC2)CCO)ncc(c1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1ncc(c(n1)N)C
• InChI: InChI=1S/C19H27N5O2/c1-14-11-21-19(22-18(14)20)24-8-7-23(16(13-24)6-9-25)12-15-4-3-5-17(10-15)26-2/h3-5,10-11,16,25H,6-9,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: RKCVRDOZCXWUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-amino-5-methylpyrimidin-2-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4-amino-5-methyl-2-pyrimidinyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.32806382
• LogD (pH = 7.4): 1.6532246
• Log P: 1.9590645
• Molar Refractivity: 105.1058 cm^3
• Polarizability: 38.997612 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -2.88
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6