4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 638042
• Molecular Formular: C14H16N8O2
• Molecular Mass: 328.32924
• Monoisotopic Mass: 328.13962179
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2[nH]c(=O)[nH]c2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)C(=O)c2c[nH]c(=O)[nH]2)n2c(n1)ncn2
• InChI: InChI=1S/C14H16N8O2/c1-9-6-11(22-13(18-9)16-8-17-22)20-2-4-21(5-3-20)12(23)10-7-15-14(24)19-10/h6-8H,2-5H2,1H3,(H2,15,19,24)
• InChIKey: LDHXDJBMDZGVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)-1,3-dihydroimidazol-2-one
• Synonyms: 4-{[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.123072
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.90173954
• LogD (pH = 7.4): -0.9091546
• Log P: -0.9016314
• Molar Refractivity: 97.2058 cm^3
• Polarizability: 31.14624 Å^3
• Polar Surface Area: 107.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.28
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 2