1-(2-phenylethyl)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine

• ChemBase ID: 865119
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(CC1)CCc1ccccc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-16(2)19-14-18(24-21-22-15-23-27(19)21)20(28)26-12-10-25(11-13-26)9-8-17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3
• InChIKey: PLLRCZGCJMZVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine
• IUPAC Traditional name: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-(2-phenylethyl)piperazine
• Synonyms: 7-isopropyl-5-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3342497
• LogD (pH = 7.4): 2.698148
• Log P: 2.843706
• Molar Refractivity: 121.6677 cm^3
• Polarizability: 41.170105 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.15
• LOG S: -2.94
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 5