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

• ChemBase编号: 663721
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O4/c1-12-14(19(26)21-13(2)20-12)10-17(24)22-8-9-23(18(25)11-22)15-6-4-5-7-16(15)27-3/h4-7H,8-11H2,1-3H3,(H,20,21,26)
• InChIKey: FHSKHXYBIWXICL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6996507
• LogD (pH = 7.4): -0.7053818
• Log P: -0.6995693
• 摩尔折射率: 99.3799 cm^3
• 极化性: 37.63901 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: 0.9
• LOG S: -2.67
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4