2-[4-(4-cyclopentylpyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 857289
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c1(N2CC(N(Cc3nc(ccc3)C)CC2)CCO)nc(C2CCCC2)ccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C22H31N5O/c1-17-5-4-8-19(24-17)15-26-12-13-27(16-20(26)10-14-28)22-23-11-9-21(25-22)18-6-2-3-7-18/h4-5,8-9,11,18,20,28H,2-3,6-7,10,12-16H2,1H3
• InChIKey: WSHYKWKKJDWNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-cyclopentylpyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-cyclopentylpyrimidin-2-yl)-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-{4-(4-cyclopentyl-2-pyrimidinyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217205
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6286825
• LogD (pH = 7.4): 2.5860083
• Log P: 2.6332562
• Molar Refractivity: 111.6926 cm^3
• Polarizability: 42.844482 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -2.16
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6