6-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol

• ChemBase ID: 556718
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n12c(N3CC(c4nc(nc(c4)O)C)CCC3)cc(nc1ccn2)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)c2cc(O)nc(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H22N6O/c1-3-14-9-18(24-16(22-14)6-7-19-24)23-8-4-5-13(11-23)15-10-17(25)21-12(2)20-15/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,20,21,25)
• InChIKey: WWFLBMCMOAYXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2648966
• LogD (pH = 7.4): 3.264972
• Log P: 3.2649753
• Molar Refractivity: 106.4907 cm^3
• Polarizability: 35.716194 Å^3
• Polar Surface Area: 79.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -2.51
• Polar Surface Area: 79.44 Å^2
• Rotatable Bonds: 3