5-(3-fluoro-4-methoxyphenyl)-N-(oxan-2-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase ID: 516590
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: n1c(nncc1c1cc(c(cc1)OC)F)NCC1OCCCC1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)NCC1CCCCO1
• InChI: InChI=1S/C16H19FN4O2/c1-22-15-6-5-11(8-13(15)17)14-10-19-21-16(20-14)18-9-12-4-2-3-7-23-12/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,18,20,21)
• InChIKey: MMFIGRPPCDNYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-2-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3-fluoro-4-methoxyphenyl)-N-(oxan-2-ylmethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(3-fluoro-4-methoxyphenyl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898092
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1026704
• LogD (pH = 7.4): 2.1027908
• Log P: 2.1027937
• Molar Refractivity: 87.0249 cm^3
• Polarizability: 32.94921 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -3.86
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 4