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

• ChemBase ID: 540516
• Molecular Formular: C13H13F3N6S
• Molecular Mass: 342.3427296
• Monoisotopic Mass: 342.08745011
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C13H13F3N6S/c1-8-21-22-7-10(20-12(22)23-8)6-18-11-17-5-3-9(19-11)2-4-13(14,15)16/h3,5,7H,2,4,6H2,1H3,(H,17,18,19)
• InChIKey: NLQZCDTWGGLXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.390971
• LogD (pH = 7.4): 2.4061997
• Log P: 2.4063969
• Molar Refractivity: 101.547 cm^3
• Polarizability: 28.60402 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: 1.43
• LOG S: -2.92
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 5