2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[furan-2-yl(phenyl)methyl]acetamide

• ChemBase ID: 314408
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c12n(nc(n1)CC(=O)NC(c1occc1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)Cc1nc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C20H19N5O2/c1-13-11-14(2)25-20(21-13)22-17(24-25)12-18(26)23-19(16-9-6-10-27-16)15-7-4-3-5-8-15/h3-11,19H,12H2,1-2H3,(H,23,26)
• InChIKey: DLBRHOAPEMNJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[furan-2-yl(phenyl)methyl]acetamide
• IUPAC Traditional name: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[furan-2-yl(phenyl)methyl]acetamide
• Synonyms: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-furyl(phenyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.927676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.103407
• LogD (pH = 7.4): 3.1033957
• Log P: 3.1034076
• Molar Refractivity: 112.3198 cm^3
• Polarizability: 37.83233 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.54
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 5