N-(2,3-dihydro-1H-inden-2-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 463783
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12n(c(cc(n1)C(=O)NC1Cc3c(C1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H19N5O/c1-11(2)16-9-15(22-18-19-10-20-23(16)18)17(24)21-14-7-12-5-3-4-6-13(12)8-14/h3-6,9-11,14H,7-8H2,1-2H3,(H,21,24)
• InChIKey: IVBBYCWEILUVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.28

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.017981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.872565
• LogD (pH = 7.4): 2.8725655
• Log P: 2.8725657
• Molar Refractivity: 103.7007 cm^3
• Polarizability: 34.195747 Å^3
• Polar Surface Area: 72.18 Å^2