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

• ChemBase编号: 717178
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1ccsc1c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H14N4O2S/c1-9-3-7-21-11(9)12-15-4-6-18(12)5-2-10-8-16-14(20)17-13(10)19/h3-4,6-8H,2,5H2,1H3,(H2,16,17,19,20)
• InChIKey: PQYBDHFLTZSDRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1870588
• LogD (pH = 7.4): 1.4542919
• Log P: 1.4605181
• 摩尔折射率: 89.537 cm^3
• 极化性: 30.288778 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.56
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4