N4-ethyl-N2-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 834686
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: [nH]1c(nnc1CNc1nc(ccn1)NCC)c1ccccc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C15H17N7/c1-2-16-12-8-9-17-15(20-12)18-10-13-19-14(22-21-13)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,19,21,22)(H2,16,17,18,20)
• InChIKey: ARYWQBOHEAWKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.483945
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.09547564
• LogD (pH = 7.4): 0.98175615
• Log P: 1.3688314
• Molar Refractivity: 100.3302 cm^3
• Polarizability: 32.13311 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.2
• LOG S: -3.23
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 6