3-[5-(2,6-dimethylpyrimidin-4-yl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 400185
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(nc(nn1C1CS(=O)(=O)CC1)c1oc(cc1)C)c1nc(nc(c1)C)C
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)C1CCS(=O)(=O)C1)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H19N5O3S/c1-10-8-14(19-12(3)18-10)17-20-16(15-5-4-11(2)25-15)21-22(17)13-6-7-26(23,24)9-13/h4-5,8,13H,6-7,9H2,1-3H3
• InChIKey: SELJKAFRFJAHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,6-dimethylpyrimidin-4-yl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(2,6-dimethylpyrimidin-4-yl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]-2,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3118538
• LogD (pH = 7.4): 1.3122841
• Log P: 1.3122896
• Molar Refractivity: 128.248 cm^3
• Polarizability: 38.04367 Å^3
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.48
• LOG S: -3.19
• Polar Surface Area: 103.77 Å^2
• Rotatable Bonds: 3