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

• ChemBase ID: 566949
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c12n(c(cc(n1)C(=O)NCc1cc3c(OCO3)cc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O3/c1-10(2)13-6-12(21-17-19-8-20-22(13)17)16(23)18-7-11-3-4-14-15(5-11)25-9-24-14/h3-6,8,10H,7,9H2,1-2H3,(H,18,23)
• InChIKey: SKKSPCSOGZEHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898977
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1074817
• LogD (pH = 7.4): 2.1074822
• Log P: 2.1074824
• Molar Refractivity: 101.7328 cm^3
• Polarizability: 33.763115 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -3.09
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4