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

• ChemBase编号: 749890
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(=O)N(CCN(C(=O)Cc2c(=O)[nH]c(nc2)C)C1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O4/c1-12-19(26)23(15-4-6-16(27-3)7-5-15)9-8-22(12)17(24)10-14-11-20-13(2)21-18(14)25/h4-7,11-12H,8-10H2,1-3H3,(H,20,21,25)
• InChIKey: WQHXUZOTEIQLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(4-methoxyphenyl)-2-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33296952
• LogD (pH = 7.4): -0.33845678
• Log P: -0.33287773
• 摩尔折射率: 98.0547 cm^3
• 极化性: 37.636852 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: 0.38
• LOG S: -2.23
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4