1-(3-methoxyphenyl)-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 704396
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC(=O)N(c3cc(OC)ccc3)CC2)ncc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H24N6O2/c1-14-20(15(2)25(3)24-14)18-8-9-22-21(23-18)26-10-11-27(19(28)13-26)16-6-5-7-17(12-16)29-4/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: BAHIPAVGLSCUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.290795
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0732558
• LogD (pH = 7.4): 2.0755582
• Log P: 2.0755877
• 摩尔折射率: 122.4777 cm^3
• 极化性: 42.671886 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.99
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4