2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one

• ChemBase ID: 715295
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12n(nc(n1)CC(=O)N1CC(c3ccccc3)(CCC1)C)c(cc(n2)C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C21H25N5O/c1-15-12-16(2)26-20(22-15)23-18(24-26)13-19(27)25-11-7-10-21(3,14-25)17-8-5-4-6-9-17/h4-6,8-9,12H,7,10-11,13-14H2,1-3H3
• InChIKey: WTYMZGFGJNBWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(3-methyl-3-phenylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(3-methyl-3-phenylpiperidin-1-yl)ethanone
• Synonyms: 5,7-dimethyl-2-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 117.0369 cm^3
• Polarizability: 39.846344 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5385196
• LogD (pH = 7.4): 3.53852
• Log P: 3.53852

供应商提供(Chembridge)

• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -5.0