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

• ChemBase编号: 823953
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(2-phenylethyl)piperidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(2-phenylethyl)piperidine-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.882022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8324234
• LogD (pH = 7.4): 2.8322895
• Log P: 2.8324256
• 摩尔折射率: 104.8891 cm^3
• 极化性: 39.449436 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.65
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4