5-{2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 681366
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O4/c1-19(2)12-22(16(24)10-13-11-20-18(26)21-17(13)25)8-9-23(19)14-6-4-5-7-15(14)27-3/h4-7,11H,8-10,12H2,1-3H3,(H2,20,21,25,26)
• InChIKey: TWTOMIHVSKDFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.673493
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5824488
• LogD (pH = 7.4): 0.580432
• Log P: 0.5827161
• 摩尔折射率: 100.2772 cm^3
• 极化性: 38.063236 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 4