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

• ChemBase ID: 755640
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12n(c(cc(n1)C(=O)N1CC(c3n(ccn3)C)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H23N7O/c1-12(2)15-9-14(22-18-20-11-21-25(15)18)17(26)24-7-4-5-13(10-24)16-19-6-8-23(16)3/h6,8-9,11-13H,4-5,7,10H2,1-3H3
• InChIKey: AICHEKKQKJQOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95494986
• LogD (pH = 7.4): 1.6065478
• Log P: 1.6373323
• Molar Refractivity: 110.1844 cm^3
• Polarizability: 36.487553 Å^3
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.52
• LOG S: -2.64
• Polar Surface Area: 81.21 Å^2
• Rotatable Bonds: 3