2-(pyridin-2-yl)-5-{1-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 474063
• Molecular Formular: C17H16N8
• Molecular Mass: 332.36254
• Monoisotopic Mass: 332.14979255
• SMILES: c1(n(ccn1)CCCn1ncnc1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)c1nccn1CCCn1cncn1
• InChI: InChI=1S/C17H16N8/c1-2-5-19-15(4-1)16-21-10-14(11-22-16)17-20-6-9-24(17)7-3-8-25-13-18-12-23-25/h1-2,4-6,9-13H,3,7-8H2
• InChIKey: BAQTYMBBNPBSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-5-{1-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-(pyridin-2-yl)-5-{1-[3-(1,2,4-triazol-1-yl)propyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-pyridin-2-yl-5-{1-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.75181973
• LogD (pH = 7.4): 1.1284591
• Log P: 1.1370376
• Molar Refractivity: 125.5895 cm^3
• Polarizability: 35.898693 Å^3
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.04
• LOG S: -2.9
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 6