2-methyl-5-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 862934
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H18N4O3/c1-12-18-10-13(17(24)19-12)9-15(22)20-7-8-21(16(23)11-20)14-5-3-2-4-6-14/h2-6,10H,7-9,11H2,1H3,(H,18,19,24)
• InChIKey: VMHXQIMNLFFHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-3H-pyrimidin-4-one
• 别名: 2-methyl-5-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74405986
• LogD (pH = 7.4): -0.74954975
• Log P: -0.7439707
• 摩尔折射率: 87.0976 cm^3
• 极化性: 33.26374 Å^3
• 极化表面积: 82.08 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: 0.07
• LOG S: -2.95
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3