2-methyl-5-{[3-(2-phenylethyl)piperidin-1-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 499095
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC(CCc2ccccc2)CCC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-15-21-20-22-18(12-19(26)25(20)23-15)14-24-11-5-8-17(13-24)10-9-16-6-3-2-4-7-16/h2-4,6-7,12,17,26H,5,8-11,13-14H2,1H3
• InChIKey: IRRYNHVDKRKYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.610413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0309334
• LogD (pH = 7.4): 3.470929
• Log P: 3.3316314
• Molar Refractivity: 113.3946 cm^3
• Polarizability: 38.931324 Å^3
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -3.27
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 5