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

• ChemBase ID: 761728
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C17H23N7O/c1-11(2)15-18-7-9-23(15)8-5-6-19-16(25)14-21-17-20-12(3)10-13(4)24(17)22-14/h7,9-11H,5-6,8H2,1-4H3,(H,19,25)
• InChIKey: UZQJJFZKMGZBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.77779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7493007
• LogD (pH = 7.4): 1.6380157
• Log P: 1.8000096
• Molar Refractivity: 107.4301 cm^3
• Polarizability: 35.30492 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: 0.98
• LOG S: -2.53
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 6