2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 589862
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-14-20-18-21-16(11-17(25)24(18)22-14)12-23-10-6-9-19(2,13-23)15-7-4-3-5-8-15/h3-5,7-8,11,25H,6,9-10,12-13H2,1-2H3
• InChIKey: XSSRTJLAKGDBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.610517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6207787
• LogD (pH = 7.4): 3.0632215
• Log P: 2.9228008
• Molar Refractivity: 108.5907 cm^3
• Polarizability: 37.08702 Å^3
• Polar Surface Area: 66.55 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: 2.51
• LOG S: -3.52
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 3