6-(2-phenylethyl)-2-[3-(piperazin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 465271
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1([nH]c(=O)cc(n1)CCc1ccccc1)c1cc(CN2CCNCC2)ccc1
• Canonical SMILES: O=c1cc(CCc2ccccc2)nc([nH]1)c1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C23H26N4O/c28-22-16-21(10-9-18-5-2-1-3-6-18)25-23(26-22)20-8-4-7-19(15-20)17-27-13-11-24-12-14-27/h1-8,15-16,24H,9-14,17H2,(H,25,26,28)
• InChIKey: NZUQSRVFFGJBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-phenylethyl)-2-[3-(piperazin-1-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-phenylethyl)-2-[3-(piperazin-1-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(2-phenylethyl)-2-[3-(piperazin-1-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.8483925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09910896
• LogD (pH = 7.4): 1.2564324
• Log P: 2.430399
• 摩尔折射率: 114.3574 cm^3
• 极化性: 43.399662 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.48
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6