3-({[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 538565
• Molecular Formular: C14H18F3N3O2S
• Molecular Mass: 349.3718296
• Monoisotopic Mass: 349.10718249
• SMILES: S1(=O)(=O)CC(CNc2nc(C(F)(F)F)c3c(n2)CCCC3)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CNc1nc2CCCCc2c(n1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2S/c15-14(16,17)12-10-3-1-2-4-11(10)19-13(20-12)18-7-9-5-6-23(21,22)8-9/h9H,1-8H2,(H,18,19,20)
• InChIKey: HQGRLMRBAMTSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.085583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6873616
• LogD (pH = 7.4): 1.6887826
• Log P: 1.6888007
• Molar Refractivity: 81.4704 cm^3
• Polarizability: 30.11416 Å^3
• Polar Surface Area: 71.95 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: 1.35
• LOG S: -2.9
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3