1-{2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 779364
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H24N4O5/c1-13-9-22(18(26)19-17(13)25)12-16(24)21-6-5-20(14(10-21)4-7-23)11-15-3-2-8-27-15/h2-3,8-9,14,23H,4-7,10-12H2,1H3,(H,19,25,26)
• InChIKey: IMLDBAGNGZBFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.00158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1968374
• LogD (pH = 7.4): -1.1225182
• Log P: -1.0562075
• 摩尔折射率: 96.8048 cm^3
• 极化性: 37.154972 Å^3
• 极化表面积: 106.33 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: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.26
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 6