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

• ChemBase编号: 821140
• 分子式: C18H22N4O4S
• 平均质量: 390.45668
• 单一同位素质量: 390.1361762
• SMILES: S(=O)(=O)(N1CCN(C(=O)Cc2c(=O)[nH]c(nc2C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H22N4O4S/c1-13-16(18(24)20-14(2)19-13)12-17(23)21-8-10-22(11-9-21)27(25,26)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,19,20,24)
• InChIKey: QABNTVFFEQRNEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4632248
• LogD (pH = 7.4): -0.468958
• Log P: -0.4631455
• 摩尔折射率: 101.4792 cm^3
• 极化性: 39.21143 Å^3
• 极化表面积: 99.15 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.97
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 3