N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 851726
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc3c([nH]1)cc(cc3)OC)C(C)C)ncn2
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C19H21N7O2/c1-11(2)16-9-15(25-19-21-10-22-26(16)19)18(27)20-7-6-17-23-13-5-4-12(28-3)8-14(13)24-17/h4-5,8-11H,6-7H2,1-3H3,(H,20,27)(H,23,24)
• InChIKey: XBDDBTHXTQEMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.741807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5618988
• LogD (pH = 7.4): 1.9156032
• Log P: 1.923015
• Molar Refractivity: 115.366 cm^3
• Polarizability: 39.92264 Å^3
• Polar Surface Area: 110.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.71
• LOG S: -4.54
• Polar Surface Area: 110.09 Å^2
• Rotatable Bonds: 6