N-[(2-ethoxypyridin-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 660242
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(nccc1)OCC)C(C)C)ncn2
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H20N6O2/c1-4-25-16-12(6-5-7-18-16)9-19-15(24)13-8-14(11(2)3)23-17(22-13)20-10-21-23/h5-8,10-11H,4,9H2,1-3H3,(H,19,24)
• InChIKey: CUGNBTZIPQWICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[(2-ethoxy-3-pyridinyl)methyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7723255
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.059559
• LogD (pH = 7.4): 2.0601628
• Log P: 2.0601707
• Molar Refractivity: 105.3343 cm^3
• Polarizability: 34.741882 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.43
• LOG S: -2.9
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6