N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 598627
• Molecular Formular: C19H17FN6
• Molecular Mass: 348.3768832
• Monoisotopic Mass: 348.14987279
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNc1nc(c2ccc(cc2)F)cnn1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H17FN6/c1-11-7-15-16(8-12(11)2)24-18(23-15)10-21-19-25-17(9-22-26-19)13-3-5-14(20)6-4-13/h3-9H,10H2,1-2H3,(H,23,24)(H,21,25,26)
• InChIKey: MWTVVOVUQACUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-5-(4-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.157703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1290512
• LogD (pH = 7.4): 3.4999423
• Log P: 3.5080478
• Molar Refractivity: 100.6385 cm^3
• Polarizability: 38.675835 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: 3.9
• LOG S: -5.67
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4