5-{2-[2-(2-chloro-6-fluoro-3-methylphenyl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 718181
• 分子式: C16H14ClFN4O2
• 平均质量: 348.7593632
• 单一同位素质量: 348.07893161
• SMILES: c1(c2c(c(ccc2F)C)Cl)n(ccn1)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Fc1ccc(c(c1c1nccn1CCc1c[nH]c(=O)[nH]c1=O)Cl)C
• InChI: InChI=1S/C16H14ClFN4O2/c1-9-2-3-11(18)12(13(9)17)14-19-5-7-22(14)6-4-10-8-20-16(24)21-15(10)23/h2-3,5,7-8H,4,6H2,1H3,(H2,20,21,23,24)
• InChIKey: YIRDZGXXSZTZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(2-chloro-6-fluoro-3-methylphenyl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(2-chloro-6-fluoro-3-methylphenyl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(2-chloro-6-fluoro-3-methylphenyl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.538618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1450338
• LogD (pH = 7.4): 2.4215033
• Log P: 2.4301167
• 摩尔折射率: 97.6683 cm^3
• 极化性: 33.236015 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.69
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4