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

• ChemBase ID: 650045
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c12n(c(cc(n1)C(=O)NC(Cn1cncc1)C(C)C)C(C)C)ncn2
• Canonical SMILES: CC(C(NC(=O)c1cc(C(C)C)n2c(n1)ncn2)Cn1cncc1)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)14(8-23-6-5-18-10-23)21-16(25)13-7-15(12(3)4)24-17(22-13)19-9-20-24/h5-7,9-12,14H,8H2,1-4H3,(H,21,25)
• InChIKey: XIOKFQIAWWMMDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4393166
• LogD (pH = 7.4): 1.903687
• Log P: 1.970773
• Molar Refractivity: 106.7082 cm^3
• Polarizability: 35.45088 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.74
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6