5-[2-butyl-4-(2-methoxyphenyl)-5-oxopiperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 398214
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)CC(=O)N(CC1CCCC)c1c(OC)cccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1cnc[nH]c1=O)c1ccccc1OC
• InChI: InChI=1S/C20H24N4O4/c1-3-4-7-14-11-24(16-8-5-6-9-17(16)28-2)18(25)12-23(14)20(27)15-10-21-13-22-19(15)26/h5-6,8-10,13-14H,3-4,7,11-12H2,1-2H3,(H,21,22,26)
• InChIKey: AMEJNJMALNMIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-butyl-4-(2-methoxyphenyl)-5-oxopiperazine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-butyl-4-(2-methoxyphenyl)-5-oxopiperazine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 5-{[2-butyl-4-(2-methoxyphenyl)-5-oxo-1-piperazinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.1532545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9451713
• LogD (pH = 7.4): 0.93853456
• Log P: 0.94525975
• 摩尔折射率: 102.6659 cm^3
• 极化性: 39.472298 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.81
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6