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

• ChemBase ID: 749425
• Molecular Formular: C13H12N6
• Molecular Mass: 252.27458
• Monoisotopic Mass: 252.11234441
• SMILES: n1c(n[nH]c1CNc1ncncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c(n1)CNc1ccncn1
• InChI: InChI=1S/C13H12N6/c1-2-4-10(5-3-1)13-17-12(18-19-13)8-15-11-6-7-14-9-16-11/h1-7,9H,8H2,(H,14,15,16)(H,17,18,19)
• InChIKey: YZBQRKRVEWAQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.054324
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8427054
• LogD (pH = 7.4): 1.966529
• Log P: 2.0543962
• Molar Refractivity: 85.4418 cm^3
• Polarizability: 27.305637 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -2.34
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4