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

• ChemBase ID: 823953
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n12c(=O)c(C(=O)N3C(CCc4ccccc4)CCCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-15-13-19-22-14-18(21(27)25(19)23-15)20(26)24-12-6-5-9-17(24)11-10-16-7-3-2-4-8-16/h2-4,7-8,13-14,17,22H,5-6,9-12H2,1H3
• InChIKey: VAJSPWIGZBKJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.882022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8324234
• LogD (pH = 7.4): 2.8322895
• Log P: 2.8324256
• Molar Refractivity: 104.8891 cm^3
• Polarizability: 39.449436 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.65
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4