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

• ChemBase编号: 658259
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n12c(=O)c(C(=O)N3CC(c4ccccc4)(CCC3)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-11-17-21-12-16(19(26)24(17)22-14)18(25)23-10-6-9-20(2,13-23)15-7-4-3-5-8-15/h3-5,7-8,11-12,21H,6,9-10,13H2,1-2H3
• InChIKey: FMAMJMFXFNPJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(3-methyl-3-phenylpiperidine-1-carbonyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-(3-methyl-3-phenylpiperidine-1-carbonyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1917312
• LogD (pH = 7.4): 2.1915975
• Log P: 2.1917331
• 摩尔折射率: 100.215 cm^3
• 极化性: 37.60861 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.93
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2