3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 513683
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(N2CCN(C(=O)CC3NC(=O)c4c3cccc4)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cc(n1)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-13-11-14(2)22-20(21-13)25-9-7-24(8-10-25)18(26)12-17-15-5-3-4-6-16(15)19(27)23-17/h3-6,11,17H,7-10,12H2,1-2H3,(H,23,27)
• InChIKey: AAGGBJPKDZIKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.244235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8587433
• LogD (pH = 7.4): 0.9686155
• Log P: 0.9702179
• 摩尔折射率: 102.9994 cm^3
• 极化性: 38.288597 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.07
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3