6-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 380348
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n12c(=O)c(C(=O)N3CC(c4nc5c([nH]4)cccc5)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O2/c1-12-9-17-21-10-14(20(28)26(17)24-12)19(27)25-8-4-5-13(11-25)18-22-15-6-2-3-7-16(15)23-18/h2-3,6-7,9-10,13,21H,4-5,8,11H2,1H3,(H,22,23)
• InChIKey: QEGHSNQKSLCJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[3-(1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-{[3-(1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825338
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1009418
• LogD (pH = 7.4): 1.2961394
• Log P: 1.2995219
• Molar Refractivity: 104.1017 cm^3
• Polarizability: 40.08219 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 2