3-methyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 382739
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCN(CC1)CCOc1ccccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H24N4O4/c1-21-18(25)15(14-20-19(21)26)13-17(24)23-9-7-22(8-10-23)11-12-27-16-5-3-2-4-6-16/h2-6,14H,7-13H2,1H3,(H,20,26)
• InChIKey: BXWBZDZOPFFRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.558093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.265609
• LogD (pH = 7.4): -0.070940934
• Log P: 0.019841159
• 摩尔折射率: 99.7074 cm^3
• 极化性: 38.437595 Å^3
• 极化表面积: 82.19 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: 1.53
• LOG S: -3.22
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 6