5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 790407
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1C(=O)Cc1c[nH]c(=O)[nH]c1=O)c1ccccc1C
• InChI: InChI=1S/C18H22N4O3/c1-12-5-3-4-6-15(12)21-7-8-22(13(2)11-21)16(23)9-14-10-19-18(25)20-17(14)24/h3-6,10,13H,7-9,11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: YVVVOLNFUFAEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96471334
• LogD (pH = 7.4): 0.9708431
• Log P: 0.9732321
• 摩尔折射率: 94.217 cm^3
• 极化性: 35.448246 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3