3,6-dimethyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazin-2-amine

• ChemBase ID: 499228
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: n1(c(nnc1)CCNc1nc(cnc1C)C)C(C)C
• Canonical SMILES: Cc1cnc(c(n1)NCCc1nncn1C(C)C)C
• InChI: InChI=1S/C13H20N6/c1-9(2)19-8-16-18-12(19)5-6-14-13-11(4)15-7-10(3)17-13/h7-9H,5-6H2,1-4H3,(H,14,17)
• InChIKey: UHROHMBLLHGPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}pyrazin-2-amine
• IUPAC Traditional name: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-3,6-dimethylpyrazin-2-amine
• Synonyms: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-3,6-dimethyl-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.37721
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18087149
• LogD (pH = 7.4): -0.17935276
• Log P: -0.17933337
• Molar Refractivity: 77.3086 cm^3
• Polarizability: 27.793358 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -1.81
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5