5-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

• ChemBase ID: 717266
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1c(n(nc1C1COCC1)CCCC)c1cnc(nc1)NC
• Canonical SMILES: CCCCn1nc(nc1c1cnc(nc1)NC)C1COCC1
• InChI: InChI=1S/C15H22N6O/c1-3-4-6-21-14(12-8-17-15(16-2)18-9-12)19-13(20-21)11-5-7-22-10-11/h8-9,11H,3-7,10H2,1-2H3,(H,16,17,18)
• InChIKey: FYEAPJXCCUUSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[2-butyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-N-methylpyrimidin-2-amine
• Synonyms: 5-[1-butyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.098957
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7394812
• LogD (pH = 7.4): 1.7397245
• Log P: 1.7397276
• Molar Refractivity: 108.5349 cm^3
• Polarizability: 32.263832 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.43
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 6