6-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 681197
• Molecular Formular: C15H16N8O3
• Molecular Mass: 356.33934
• Monoisotopic Mass: 356.13453641
• SMILES: n12c(=O)c(C(=O)N3CCN(c4nc(ccn4)OC)CC3)c[nH]c1ncn2
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C15H16N8O3/c1-26-11-2-3-16-15(20-11)22-6-4-21(5-7-22)12(24)10-8-17-14-18-9-19-23(14)13(10)25/h2-3,8-9H,4-7H2,1H3,(H,17,18,19)
• InChIKey: WAVZJDXFWANMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943828
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.12455963
• LogD (pH = 7.4): 0.17014995
• Log P: 0.17196022
• Molar Refractivity: 93.8465 cm^3
• Polarizability: 33.33396 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.08
• LOG S: -3.04
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 3