N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 753661
• Molecular Formular: C15H14F3N5O
• Molecular Mass: 337.2997696
• Monoisotopic Mass: 337.11504475
• SMILES: c1(nc(ccn1)CCC(F)(F)F)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(c1nccc(n1)CCC(F)(F)F)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H14F3N5O/c1-23(9-10-2-3-12-13(8-10)22-24-21-12)14-19-7-5-11(20-14)4-6-15(16,17)18/h2-3,5,7-8H,4,6,9H2,1H3
• InChIKey: KPUDGLBMLMUPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3677518
• LogD (pH = 7.4): 3.3775706
• Log P: 3.3776975
• Molar Refractivity: 82.389 cm^3
• Polarizability: 30.33427 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -4.52
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5