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

• ChemBase编号: 791509
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-12-4-6-15(7-5-12)23-9-8-22(11-18(23)25)17(24)10-16-13(2)20-14(3)21-19(16)26/h4-7H,8-11H2,1-3H3,(H,20,21,26)
• InChIKey: BNCQALJQESYHMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.028560236
• LogD (pH = 7.4): -0.034289166
• Log P: -0.028476615
• 摩尔折射率: 97.9579 cm^3
• 极化性: 36.8578 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: 1.12
• LOG S: -2.74
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3