N-butyl-N-[(5-methylthiophen-2-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 466127
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1sc(cc1)C)CCCC)C(C)C)ncn2
• Canonical SMILES: CCCCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1ccc(s1)C
• InChI: InChI=1S/C19H25N5OS/c1-5-6-9-23(11-15-8-7-14(4)26-15)18(25)16-10-17(13(2)3)24-19(22-16)20-12-21-24/h7-8,10,12-13H,5-6,9,11H2,1-4H3
• InChIKey: NXBUUNHCAZNJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5905657
• LogD (pH = 7.4): 4.590566
• Log P: 4.590566
• Molar Refractivity: 116.6824 cm^3
• Polarizability: 39.036804 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -4.29
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 7