5-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 376400
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c2oc(cc2)C)ncc1
• Canonical SMILES: Cc1ccc(o1)c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H14N4O3/c1-9-2-3-11(21-9)12-15-5-7-18(12)6-4-10-8-16-14(20)17-13(10)19/h2-3,5,7-8H,4,6H2,1H3,(H2,16,17,19,20)
• InChIKey: MUUWTBZBIHNBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(5-methylfuran-2-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33163732
• LogD (pH = 7.4): 0.4272932
• Log P: 0.42975667
• 摩尔折射率: 85.1465 cm^3
• 极化性: 28.515263 Å^3
• 极化表面积: 89.16 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: 0.54
• LOG S: -1.75
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 4