N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5-phenyl-1,2,4-triazin-3-amine

• ChemBase ID: 347014
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: n1c([nH]c2c1cc(cc2)C)C(Nc1nc(cnn1)c1ccccc1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)Nc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C20H20N6/c1-3-15(19-22-16-10-9-13(2)11-17(16)23-19)24-20-25-18(12-21-26-20)14-7-5-4-6-8-14/h4-12,15H,3H2,1-2H3,(H,22,23)(H,24,25,26)
• InChIKey: FAYHTWYTKGKAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5-phenyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]-5-phenyl-1,2,4-triazin-3-amine
• Synonyms: N-[1-(5-methyl-1H-benzimidazol-2-yl)propyl]-5-phenyl-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.539046
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.701131
• LogD (pH = 7.4): 3.9385788
• Log P: 3.943211
• Molar Refractivity: 104.3988 cm^3
• Polarizability: 41.0141 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.14
• LOG S: -5.2
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4