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

• ChemBase ID: 528229
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12n(c(cc(n1)C(=O)NC(Cc1ncccc1C)C)C(C)C)ncn2
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H22N6O/c1-11(2)16-9-15(23-18-20-10-21-24(16)18)17(25)22-13(4)8-14-12(3)6-5-7-19-14/h5-7,9-11,13H,8H2,1-4H3,(H,22,25)
• InChIKey: AQSUAQOFRNKVCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3857746
• LogD (pH = 7.4): 2.5131419
• Log P: 2.5150576
• Molar Refractivity: 107.4462 cm^3
• Polarizability: 35.80036 Å^3
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -1.26
• Polar Surface Area: 85.07 Å^2
• Rotatable Bonds: 5