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

• ChemBase编号: 480190
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c(nc1)c1ccccc1)c1cscc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1cnc(c1c1cscc1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c24-18-14(10-20-19(25)22-18)6-8-23-12-21-16(13-4-2-1-3-5-13)17(23)15-7-9-26-11-15/h1-5,7,9-12H,6,8H2,(H2,20,22,24,25)
• InChIKey: KZBRQBWUESEALW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.322966
• LogD (pH = 7.4): 2.5214365
• Log P: 2.5259225
• 摩尔折射率: 99.388 cm^3
• 极化性: 40.103455 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.7
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5