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

• ChemBase编号: 563519
• 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(nc1)C)CC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-12-6-13(2)8-16(7-12)23-5-4-22(11-18(23)25)17(24)9-15-10-20-14(3)21-19(15)26/h6-8,10H,4-5,9,11H2,1-3H3,(H,20,21,26)
• InChIKey: XHPVCJAZWDSGGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2827813
• LogD (pH = 7.4): 0.27729303
• Log P: 0.28287205
• 摩尔折射率: 97.18 cm^3
• 极化性: 36.78299 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: 0.99
• LOG S: -2.63
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3