N-(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)methanesulfonamide

• ChemBase ID: 432498
• Molecular Formular: C12H17F3N4O2S
• Molecular Mass: 338.3491896
• Monoisotopic Mass: 338.10243146
• SMILES: S(=O)(=O)(NCCNc1nc(C(F)(F)F)c2c(n1)CCCC2)C
• Canonical SMILES: CS(=O)(=O)NCCNc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O2S/c1-22(20,21)17-7-6-16-11-18-9-5-3-2-4-8(9)10(19-11)12(13,14)15/h17H,2-7H2,1H3,(H,16,18,19)
• InChIKey: GZODOCITTNAPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)methanesulfonamide
• Synonyms: N-(2-{[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}ethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3066627
• LogD (pH = 7.4): 1.3080161
• Log P: 1.3080702
• Molar Refractivity: 76.5168 cm^3
• Polarizability: 28.375008 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.71
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4