6-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 373535
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H24N4O5/c1-19-15(9-16(24)20(2)18(19)26)17(25)22-6-5-21(14(11-22)3-7-23)10-13-4-8-27-12-13/h4,8-9,12,14,23H,3,5-7,10-11H2,1-2H3
• InChIKey: GZOKMOYVPKPXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[4-(3-furylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0875475
• LogD (pH = 7.4): -1.0562865
• Log P: -0.99843985
• 摩尔折射率: 98.6876 cm^3
• 极化性: 37.154243 Å^3
• 极化表面积: 97.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.9
• 极化表面积: 100.92 Å^2
• 可自由旋转的化学键: 5