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

• ChemBase ID: 693162
• Molecular Formular: C20H23N5S
• Molecular Mass: 365.49512
• Monoisotopic Mass: 365.16741676
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCCc1ncsc1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)NCCc1ncsc1
• InChI: InChI=1S/C20H23N5S/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-12-23-25-20(24-19)21-11-10-18-13-26-14-22-18/h6-9,12-15H,1-5,10-11H2,(H,21,24,25)
• InChIKey: ZWXKRTJRMXARCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.722632
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.070786
• LogD (pH = 7.4): 4.0713377
• Log P: 4.0713453
• Molar Refractivity: 107.6794 cm^3
• Polarizability: 40.95831 Å^3
• Polar Surface Area: 63.59 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: 4.99
• LOG S: -6.35
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 6