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

• ChemBase ID: 385743
• Molecular Formular: C13H13F3N6S
• Molecular Mass: 342.3427296
• Monoisotopic Mass: 342.08745011
• SMILES: c12nc(cn1ncs2)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H13F3N6S/c1-8(10-6-22-12(21-10)23-7-18-22)19-11-17-5-3-9(20-11)2-4-13(14,15)16/h3,5-8H,2,4H2,1H3,(H,17,19,20)
• InChIKey: HUAFTLGZRIXUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.838755
• LogD (pH = 7.4): 2.8519256
• Log P: 2.8520966
• Molar Refractivity: 101.6002 cm^3
• Polarizability: 28.679316 Å^3
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.0
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 5