N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 664620
• Molecular Formular: C12H14F3N5S
• Molecular Mass: 317.3332696
• Monoisotopic Mass: 317.09220113
• SMILES: n1nc(sc1CNc1nc(ccn1)CCC(F)(F)F)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H14F3N5S/c1-2-9-19-20-10(21-9)7-17-11-16-6-4-8(18-11)3-5-12(13,14)15/h4,6H,2-3,5,7H2,1H3,(H,16,17,18)
• InChIKey: LZWYQDPOADWUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688683
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0507581
• LogD (pH = 7.4): 2.0640495
• Log P: 2.064222
• Molar Refractivity: 75.8032 cm^3
• Polarizability: 26.573614 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.99
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6