4-ethoxy-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 490145
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: n1c(nccc1OCC)NCCc1n(cnn1)CC
• Canonical SMILES: CCOc1ccnc(n1)NCCc1nncn1CC
• InChI: InChI=1S/C12H18N6O/c1-3-18-9-15-17-10(18)5-7-13-12-14-8-6-11(16-12)19-4-2/h6,8-9H,3-5,7H2,1-2H3,(H,13,14,16)
• InChIKey: XGOAEQGKVMREPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-ethoxy-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine
• Synonyms: 4-ethoxy-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155578
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.45925504
• LogD (pH = 7.4): 0.53012156
• Log P: 0.53110844
• Molar Refractivity: 75.8427 cm^3
• Polarizability: 26.81526 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -1.97
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 7