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

• ChemBase ID: 427470
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: n1c(N2CC(N(Cc3cc(cc(c3)OC)OC)CC2)CCO)cc(nc1N)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H29N5O3/c1-14-8-19(23-20(21)22-14)25-6-5-24(16(13-25)4-7-26)12-15-9-17(27-2)11-18(10-15)28-3/h8-11,16,26H,4-7,12-13H2,1-3H3,(H2,21,22,23)
• InChIKey: HQSDVVUDBMWODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.888297
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.9918087
• LogD (pH = 7.4): 0.55995876
• Log P: 1.419342
• Molar Refractivity: 111.1193 cm^3
• Polarizability: 41.523582 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: 1.26
• LOG S: -2.09
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 7