5-(1-benzofuran-2-yl)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 365358
• Molecular Formular: C22H17N5OS
• Molecular Mass: 399.46828
• Monoisotopic Mass: 399.11538119
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1scc(n1)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H17N5OS/c1-2-6-15(7-3-1)10-21-25-17(14-29-21)12-23-22-26-18(13-24-27-22)20-11-16-8-4-5-9-19(16)28-20/h1-9,11,13-14H,10,12H2,(H,23,26,27)
• InChIKey: YUOMTUSLTNOOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.655736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7554674
• LogD (pH = 7.4): 3.755844
• Log P: 3.7558722
• Molar Refractivity: 114.6696 cm^3
• Polarizability: 44.71802 Å^3
• Polar Surface Area: 76.73 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: 4.56
• LOG S: -6.51
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 6