4-ethoxy-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 614444
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: [nH]1c(nnc1CNc1nc(ccn1)OCC)c1ccccc1
• Canonical SMILES: CCOc1ccnc(n1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C15H16N6O/c1-2-22-13-8-9-16-15(19-13)17-10-12-18-14(21-20-12)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17,19)(H,18,20,21)
• InChIKey: ILDHPSLADUDRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-ethoxy-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
• Synonyms: 4-ethoxy-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.205295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6762141
• LogD (pH = 7.4): 1.7303205
• Log P: 1.738382
• Molar Refractivity: 96.5996 cm^3
• Polarizability: 31.67881 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -3.36
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 6