2-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]quinolin-4-ol

• ChemBase ID: 603366
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: n12c(ncn2)nc(cc1N1CCN(Cc2nc3c(c(c2)O)cccc3)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)Cc2cc(O)c3c(n2)cccc3)n2c(n1)ncn2
• InChI: InChI=1S/C20H21N7O/c1-14-10-19(27-20(23-14)21-13-22-27)26-8-6-25(7-9-26)12-15-11-18(28)16-4-2-3-5-17(16)24-15/h2-5,10-11,13H,6-9,12H2,1H3,(H,24,28)
• InChIKey: PWRXBKFSMMDVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]quinolin-4-ol
• IUPAC Traditional name: 2-[(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]quinolin-4-ol
• Synonyms: 2-{[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.022889
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2737623
• LogD (pH = 7.4): 2.0198088
• Log P: 2.0484116
• Molar Refractivity: 117.921 cm^3
• Polarizability: 41.228012 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -3.4
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 3