3-methyl-1-phenyl-2-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2-diazinane

• ChemBase ID: 342027
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(c(cc(C(=O)N3N(c4ccccc4)CCCC3C)n1)C(C)C)ncn2
• Canonical SMILES: CC1CCCN(N1C(=O)c1cc(C(C)C)n2c(n1)ncn2)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14(2)18-12-17(23-20-21-13-22-25(18)20)19(27)26-15(3)8-7-11-24(26)16-9-5-4-6-10-16/h4-6,9-10,12-15H,7-8,11H2,1-3H3
• InChIKey: LARBUXFJOUQLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-2-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2-diazinane
• IUPAC Traditional name: 2-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-methyl-1-phenyl-1,2-diazinane
• Synonyms: 7-isopropyl-5-[(6-methyl-2-phenyltetrahydro-1(2H)-pyridazinyl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7311373
• LogD (pH = 7.4): 3.731266
• Log P: 3.7312675
• Molar Refractivity: 126.799 cm^3
• Polarizability: 39.018864 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.42
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 3