5-(1-propyl-1H-1,2,4-triazol-5-yl)-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 482346
• Molecular Formular: C14H14N6
• Molecular Mass: 266.30116
• Monoisotopic Mass: 266.12799448
• SMILES: c1(ncnn1CCC)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCCn1ncnc1c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C14H14N6/c1-2-7-20-14(18-10-19-20)12-8-16-13(17-9-12)11-3-5-15-6-4-11/h3-6,8-10H,2,7H2,1H3
• InChIKey: OCDXFADWALJKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-propyl-1H-1,2,4-triazol-5-yl)-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-(2-propyl-1,2,4-triazol-3-yl)-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-(1-propyl-1H-1,2,4-triazol-5-yl)-2-pyridin-4-ylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6731431
• LogD (pH = 7.4): 1.6753095
• Log P: 1.6753372
• Molar Refractivity: 108.4282 cm^3
• Polarizability: 29.568275 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -2.41
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4