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

• ChemBase ID: 389140
• Molecular Formular: C16H13N5OS
• Molecular Mass: 323.37232
• Monoisotopic Mass: 323.08408106
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C16H13N5OS/c1-10-9-23-15(19-10)8-17-16-20-12(7-18-21-16)14-6-11-4-2-3-5-13(11)22-14/h2-7,9H,8H2,1H3,(H,17,20,21)
• InChIKey: NAXUVNPCMFKCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.183216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9213805
• LogD (pH = 7.4): 1.9214625
• Log P: 1.9215324
• Molar Refractivity: 89.9477 cm^3
• Polarizability: 35.107822 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -4.9
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4