7-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 322340
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n12c(=O)c(C(=O)NC3CN(CCCc4ccccc4)CCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H24N6O2/c27-18(17-12-21-20-22-14-23-26(20)19(17)28)24-16-9-5-11-25(13-16)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,12,14,16H,4-5,8-11,13H2,(H,24,27)(H,21,22,23)
• InChIKey: OSOYRDLMTQXHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-oxo-N-[1-(3-phenylpropyl)piperidin-3-yl]-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 7-oxo-N-[1-(3-phenylpropyl)-3-piperidinyl]-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.97622
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0530624
• LogD (pH = 7.4): 0.6562547
• Log P: 1.7458385
• Molar Refractivity: 108.2131 cm^3
• Polarizability: 40.11491 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -3.1
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 6