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

• ChemBase ID: 602057
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c12n(c(cc(n1)C(=O)NCCc1cc3c(OCO3)cc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19N5O3/c1-11(2)14-8-13(22-18-20-9-21-23(14)18)17(24)19-6-5-12-3-4-15-16(7-12)26-10-25-15/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,19,24)
• InChIKey: YZFKFVIVNSEFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.923369
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.396143
• LogD (pH = 7.4): 2.3961434
• Log P: 2.3961437
• Molar Refractivity: 106.4878 cm^3
• Polarizability: 35.596622 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -3.13
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5