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

• ChemBase编号: 598911
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: c1(c2n(ccn2)CCc2c(=O)[nH]c(=O)[nH]c2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H14N6O2/c1-8-10(17-7-16-8)11-14-3-5-19(11)4-2-9-6-15-13(21)18-12(9)20/h3,5-7H,2,4H2,1H3,(H,16,17)(H2,15,18,20,21)
• InChIKey: MHRKNZYPFMCQAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.009329
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4687331
• LogD (pH = 7.4): -0.912365
• Log P: -0.89715004
• 摩尔折射率: 85.0297 cm^3
• 极化性: 28.453695 Å^3
• 极化表面积: 104.7 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: 3
• Log P: 0.31
• LOG S: -2.86
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 4