2-{3-methyl-1-oxo-1-[4-(pyrimidin-2-yl)piperazin-1-yl]pentan-2-yl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 830697
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCN(c2ncccn2)CC1)C(CC)C
• Canonical SMILES: CCC(C(N1Cc2c(C1=O)cccc2)C(=O)N1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C22H27N5O2/c1-3-16(2)19(27-15-17-7-4-5-8-18(17)20(27)28)21(29)25-11-13-26(14-12-25)22-23-9-6-10-24-22/h4-10,16,19H,3,11-15H2,1-2H3
• InChIKey: WGVGFYVAMYVABW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-1-oxo-1-[4-(pyrimidin-2-yl)piperazin-1-yl]pentan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{3-methyl-1-oxo-1-[4-(pyrimidin-2-yl)piperazin-1-yl]pentan-2-yl}-3H-isoindol-1-one
• 别名: 2-(2-methyl-1-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}butyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.250694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5330825
• LogD (pH = 7.4): 2.535175
• Log P: 2.535202
• 摩尔折射率: 112.434 cm^3
• 极化性: 42.11705 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.45
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4