N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]pyrazin-2-amine

• ChemBase ID: 560280
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: C12(n3ncnc3)CC3(Nc4nccnc4)CC(C2)CC(C1)C3
• Canonical SMILES: c1cnc(cn1)NC12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C16H20N6/c1-2-19-14(8-17-1)21-15-4-12-3-13(5-15)7-16(6-12,9-15)22-11-18-10-20-22/h1-2,8,10-13H,3-7,9H2,(H,19,21)
• InChIKey: WIMZUZSVDHOHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]pyrazin-2-amine
• IUPAC Traditional name: N-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]pyrazin-2-amine
• Synonyms: N-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.380253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5413603
• LogD (pH = 7.4): 0.5417008
• Log P: 0.54170513
• Molar Refractivity: 95.381 cm^3
• Polarizability: 31.356455 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.06
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 3