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

• ChemBase ID: 433033
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c(sc(c1C)C)CCNc1nc(c2ccc(cc2)OC)cnn1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N5OS/c1-11-12(2)24-16(20-11)8-9-18-17-21-15(10-19-22-17)13-4-6-14(23-3)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,18,21,22)
• InChIKey: KFALLTXDUWDJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700677
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5601053
• LogD (pH = 7.4): 2.5675147
• Log P: 2.56761
• Molar Refractivity: 97.448 cm^3
• Polarizability: 36.750717 Å^3
• Polar Surface Area: 72.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -4.86
• Polar Surface Area: 72.82 Å^2
• Rotatable Bonds: 5