5-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 583208
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C17H18N4O3/c1-11-3-5-13(6-4-11)21-8-12(2)20(9-15(21)22)17(24)14-7-18-10-19-16(14)23/h3-7,10,12H,8-9H2,1-2H3,(H,18,19,23)
• InChIKey: PNUIUGQEZOSPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-methyl-4-(4-methylphenyl)-5-oxopiperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.153258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20460378
• LogD (pH = 7.4): 0.19796751
• Log P: 0.20469269
• 摩尔折射率: 87.5179 cm^3
• 极化性: 33.188587 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.52
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2