2-(4-methyl-6-{[1-(pyrazin-2-yl)piperidin-3-yl]amino}pyrimidin-2-yl)phenol

• ChemBase ID: 540511
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(nc(cc(n1)C)NC1CN(c2nccnc2)CCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NC2CCCN(C2)c2cnccn2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H22N6O/c1-14-11-18(25-20(23-14)16-6-2-3-7-17(16)27)24-15-5-4-10-26(13-15)19-12-21-8-9-22-19/h2-3,6-9,11-12,15,27H,4-5,10,13H2,1H3,(H,23,24,25)
• InChIKey: IVAUNTQXNSYJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-6-{[1-(pyrazin-2-yl)piperidin-3-yl]amino}pyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-methyl-6-{[1-(pyrazin-2-yl)piperidin-3-yl]amino}pyrimidin-2-yl)phenol
• Synonyms: 2-{4-methyl-6-[(1-pyrazin-2-ylpiperidin-3-yl)amino]pyrimidin-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.355178
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7437823
• LogD (pH = 7.4): 2.724665
• Log P: 2.914629
• Molar Refractivity: 116.9416 cm^3
• Polarizability: 39.73935 Å^3
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -2.91
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 4