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

• ChemBase ID: 608606
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc3c(o1)ccc(c3)OC)C(C)C)ncn2
• Canonical SMILES: COc1ccc2c(c1)nc(o2)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H18N6O3/c1-10(2)14-7-13(23-18-20-9-21-24(14)18)17(25)19-8-16-22-12-6-11(26-3)4-5-15(12)27-16/h4-7,9-10H,8H2,1-3H3,(H,19,25)
• InChIKey: XKJQXJZZVJFIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.530326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.746362
• LogD (pH = 7.4): 1.7463634
• Log P: 1.7463638
• Molar Refractivity: 108.4212 cm^3
• Polarizability: 37.286434 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.37
• LOG S: -4.15
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 5