2-({6-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase ID: 363079
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(c2cc(ncn2)NCCO)CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncnc(c1)NCCO
• InChI: InChI=1S/C20H29N5O2/c1-16-2-4-17(5-3-16)13-24-8-9-25(14-18(24)6-10-26)20-12-19(21-7-11-27)22-15-23-20/h2-5,12,15,18,26-27H,6-11,13-14H2,1H3,(H,21,22,23)
• InChIKey: PXIHYDVNALYXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrimidin-4-yl}amino)ethanol
• Synonyms: 2-[4-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-1-(4-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.420948
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.5166804
• LogD (pH = 7.4): 1.0458467
• Log P: 1.6440094
• Molar Refractivity: 110.7958 cm^3
• Polarizability: 40.77717 Å^3
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.14
• LOG S: -2.73
• Polar Surface Area: 84.75 Å^2
• Rotatable Bonds: 8