2,6-dimethyl-5-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 620971
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-7-17(8-6-13)23-9-10-24(14(2)12-23)19(25)11-18-15(3)21-16(4)22-20(18)26/h5-8,14H,9-12H2,1-4H3,(H,21,22,26)
• InChIKey: ALGQIALSPWUAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5074294
• LogD (pH = 7.4): 1.5155206
• Log P: 1.5215119
• 摩尔折射率: 103.4165 cm^3
• 极化性: 38.619785 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3