2-{1-[(6-methylpyridin-2-yl)methyl]-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase ID: 545454
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n1(c(CN2CC(N(Cc3nc(ccc3)C)CC2)CCO)ccc1)c1ncccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H28N6O/c1-18-5-2-6-19(25-18)15-27-13-12-26(16-20(27)8-14-29)17-21-7-3-11-28(21)22-23-9-4-10-24-22/h2-7,9-11,20,29H,8,12-17H2,1H3
• InChIKey: AMFKXQQEVUPVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48718658
• LogD (pH = 7.4): 1.1918937
• Log P: 1.5478251
• Molar Refractivity: 124.2439 cm^3
• Polarizability: 43.98967 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.56
• LOG S: -1.82
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 7