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

• ChemBase编号: 424039
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nccc(n1)c1ccccc1)Cn1cccnc1=O
• InChI: InChI=1S/C20H20N6O2/c27-18(15-26-10-4-8-22-20(26)28)24-11-13-25(14-12-24)19-21-9-7-17(23-19)16-5-2-1-3-6-16/h1-10H,11-15H2
• InChIKey: GPPLWOVIVWMLJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.212036
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2152003
• LogD (pH = 7.4): 1.222164
• Log P: 1.2222536
• 摩尔折射率: 105.5988 cm^3
• 极化性: 40.48683 Å^3
• 极化表面积: 82.0 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: 1.47
• LOG S: -3.2
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4