2-[4-(6-aminopyrimidin-4-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 368530
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N1(c2cc(ncn2)N)CC(N(Cc2cc(cc(c2)OC)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1ncnc(c1)N
• InChI: InChI=1S/C19H27N5O3/c1-26-16-7-14(8-17(9-16)27-2)11-23-4-5-24(12-15(23)3-6-25)19-10-18(20)21-13-22-19/h7-10,13,15,25H,3-6,11-12H2,1-2H3,(H2,20,21,22)
• InChIKey: GXRSGHNKUPXIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6-aminopyrimidin-4-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6-aminopyrimidin-4-yl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[4-(6-amino-4-pyrimidinyl)-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921722
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.4881431
• LogD (pH = 7.4): 0.90167123
• Log P: 1.2036434
• Molar Refractivity: 106.8953 cm^3
• Polarizability: 39.758495 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -1.57
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7