N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 438159
• Molecular Formular: C15H17N5OS
• Molecular Mass: 315.39338
• Monoisotopic Mass: 315.11538119
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H17N5OS/c1-9-4-5-13(21-9)12-8-17-20-15(19-12)16-7-6-14-18-10(2)11(3)22-14/h4-5,8H,6-7H2,1-3H3,(H,16,19,20)
• InChIKey: ZXRSUOGIBUWPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(5-methyl-2-furyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.54762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9777511
• LogD (pH = 7.4): 1.9849958
• Log P: 1.9850894
• Molar Refractivity: 88.5254 cm^3
• Polarizability: 32.89211 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -5.1
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5