4,6-dimethyl-1-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 333926
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-16-14-17(2)24(20(26)21-16)15-19(25)23-10-8-22(9-11-23)12-13-27-18-6-4-3-5-7-18/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: OJIWVCBMFJZSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.202702
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59001154
• LogD (pH = 7.4): 0.5640972
• Log P: 0.6449795
• 摩尔折射率: 104.5736 cm^3
• 极化性: 39.767178 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6