5-(1-benzofuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine

• ChemBase ID: 530716
• Molecular Formular: C18H15N7OS
• Molecular Mass: 377.423
• Monoisotopic Mass: 377.10587914
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1nc(c2oc3c(c2)cccc3)cnn1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C18H15N7OS/c1-11-24-25-10-13(21-18(25)27-11)6-7-19-17-22-14(9-20-23-17)16-8-12-4-2-3-5-15(12)26-16/h2-5,8-10H,6-7H2,1H3,(H,19,22,23)
• InChIKey: UKEJCGSDHOSSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562693
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3042858
• LogD (pH = 7.4): 2.3091412
• Log P: 2.3092036
• Molar Refractivity: 124.9898 cm^3
• Polarizability: 39.86835 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.88
• LOG S: -5.76
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 5