3-(1H-imidazol-2-yl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine

• ChemBase ID: 546162
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3ncc[nH]3)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H21N7O/c1-11(2)14-8-13(22-17-20-10-21-24(14)17)16(25)23-7-3-4-12(9-23)15-18-5-6-19-15/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H,18,19)
• InChIKey: CUADUMBGEBWLIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidine
• Synonyms: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65763646
• LogD (pH = 7.4): 1.37093
• Log P: 1.4136562
• Molar Refractivity: 105.2877 cm^3
• Polarizability: 34.7322 Å^3
• Polar Surface Area: 92.07 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: -0.76
• LOG S: -2.34
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 3