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

• ChemBase ID: 446308
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)c2cc(O)nc(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H22N6O/c1-3-14-10-18(24-16(22-14)4-7-19-24)23-8-5-13(6-9-23)15-11-17(25)21-12(2)20-15/h4,7,10-11,13H,3,5-6,8-9H2,1-2H3,(H,20,21,25)
• InChIKey: IKAVQZCZLBQWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693321
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1189477
• LogD (pH = 7.4): 3.1190324
• Log P: 3.1190355
• Molar Refractivity: 106.6447 cm^3
• Polarizability: 35.716595 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: 0.98
• LOG S: -2.5
• Polar Surface Area: 79.44 Å^2
• Rotatable Bonds: 3