N-[2-(5-methylfuran-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 845759
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: n1c(nn2c1nccc2)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C13H13N5O2/c1-9-3-4-10(20-9)5-7-14-12(19)11-16-13-15-6-2-8-18(13)17-11/h2-4,6,8H,5,7H2,1H3,(H,14,19)
• InChIKey: SMJFWGLGEQEQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methylfuran-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[2-(5-methylfuran-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[2-(5-methyl-2-furyl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.773331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1126959
• LogD (pH = 7.4): 1.1126943
• Log P: 1.1126959
• Molar Refractivity: 84.2595 cm^3
• Polarizability: 26.348162 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 1.55
• LOG S: -3.62