2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase ID: 838196
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(N2CCN(Cc3nc4c(c(c3)O)cc(cc4)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H24N6O/c1-13-3-4-17-16(9-13)18(27)11-15(23-17)12-25-5-7-26(8-6-25)19-10-14(2)22-20(21)24-19/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,27)(H2,21,22,24)
• InChIKey: BQAHRTISMIQEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol
• Synonyms: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3028755
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.29324794
• LogD (pH = 7.4): 2.0344827
• Log P: 2.7540424
• Molar Refractivity: 107.7862 cm^3
• Polarizability: 41.159496 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -3.26
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3