2-[4-(4-aminopyrimidin-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 771500
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nc(ccn1)N)N1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)c1nccc(n1)N
• InChI: InChI=1S/C19H27N5O2/c1-14-11-15(3-4-17(14)26-2)12-23-8-9-24(13-16(23)6-10-25)19-21-7-5-18(20)22-19/h3-5,7,11,16,25H,6,8-10,12-13H2,1-2H3,(H2,20,21,22)
• InChIKey: XVTHZMBDAZNMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-aminopyrimidin-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-aminopyrimidin-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4-amino-2-pyrimidinyl)-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921721
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.5337101
• LogD (pH = 7.4): 1.595411
• Log P: 1.9590645
• Molar Refractivity: 105.1058 cm^3
• Polarizability: 38.998226 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