N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(3-fluoro-4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

• ChemBase ID: 318882
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 378.16043748
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H19FN6O/c1-27(10-9-19-23-15-5-3-4-6-16(15)24-19)20-25-17(12-22-26-20)13-7-8-18(28-2)14(21)11-13/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)
• InChIKey: AOSMEUBIYJMKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -5.17

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.432795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5887928
• LogD (pH = 7.4): 3.1773748
• Log P: 3.1958122
• Molar Refractivity: 105.9535 cm^3
• Polarizability: 41.268066 Å^3
• Polar Surface Area: 79.82 Å^2