5-[1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

• ChemBase ID: 668220
• Molecular Formular: C17H18F2N6
• Molecular Mass: 344.3618264
• Monoisotopic Mass: 344.15610105
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(c(cc1)F)F)c1c(nc(nc1)N)C
• Canonical SMILES: CC(Cc1nn(c(n1)c1cnc(nc1C)N)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H18F2N6/c1-9(2)6-15-23-16(12-8-21-17(20)22-10(12)3)25(24-15)11-4-5-13(18)14(19)7-11/h4-5,7-9H,6H2,1-3H3,(H2,20,21,22)
• InChIKey: PXLKMDCPFWDZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[2-(3,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-methylpyrimidin-2-amine
• Synonyms: 5-[1-(3,4-difluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6285512
• LogD (pH = 7.4): 3.6325512
• Log P: 3.6326025
• Molar Refractivity: 103.4313 cm^3
• Polarizability: 34.540104 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.75
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4