5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 575945
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n1c([nH]nc1C1CCOCC1)c1cnc(nc1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)c1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C14H20N6O/c1-9(2)17-14-15-7-11(8-16-14)13-18-12(19-20-13)10-3-5-21-6-4-10/h7-10H,3-6H2,1-2H3,(H,15,16,17)(H,18,19,20)
• InChIKey: JOOYMGZBFPZKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-isopropyl-5-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]pyrimidin-2-amine
• Synonyms: N-isopropyl-5-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -1.94
• Polar Surface Area: 88.61 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 7.524449
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4712795
• LogD (pH = 7.4): 1.2413087
• Log P: 1.4754866
• Molar Refractivity: 93.3677 cm^3
• Polarizability: 30.50543 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 4