5-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 784073
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O4/c1-13-20-12-14(18(25)21-13)11-17(24)22-7-9-23(10-8-22)19(26)15-5-3-4-6-16(15)27-2/h3-6,12H,7-11H2,1-2H3,(H,20,21,25)
• InChIKey: MTBOGPTXLNYURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(2-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5783739
• LogD (pH = 7.4): -0.583859
• Log P: -0.57828
• 摩尔折射率: 99.0438 cm^3
• 极化性: 37.44151 Å^3
• 极化表面积: 91.31 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: 1
• Log P: -0.41
• LOG S: -2.86
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4