5-fluoro-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)quinazolin-4-amine

• ChemBase ID: 613883
• Molecular Formular: C14H11FN6S
• Molecular Mass: 314.3407432
• Monoisotopic Mass: 314.0749936
• SMILES: c12nc(cn1ncs2)C(Nc1c2c(F)cccc2ncn1)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)Nc1ncnc2c1c(F)ccc2
• InChI: InChI=1S/C14H11FN6S/c1-8(11-5-21-14(20-11)22-7-18-21)19-13-12-9(15)3-2-4-10(12)16-6-17-13/h2-8H,1H3,(H,16,17,19)
• InChIKey: BYMRZHRWVIYWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)quinazolin-4-amine
• IUPAC Traditional name: 5-fluoro-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)quinazolin-4-amine
• Synonyms: 5-fluoro-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.488846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7753341
• LogD (pH = 7.4): 2.8185804
• Log P: 2.8191607
• Molar Refractivity: 103.6596 cm^3
• Polarizability: 30.928696 Å^3
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -4.78
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 3