5-{4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazol-5-yl}pyrimidin-2-amine

• ChemBase编号: 374218
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: n1c(c(n(c1)CCc1sccc1)c1cnc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(cn1)c1n(cnc1c1ccccc1)CCc1cccs1
• InChI: InChI=1S/C19H17N5S/c20-19-21-11-15(12-22-19)18-17(14-5-2-1-3-6-14)23-13-24(18)9-8-16-7-4-10-25-16/h1-7,10-13H,8-9H2,(H2,20,21,22)
• InChIKey: PFAKGQRHKWXVFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazol-5-yl}pyrimidin-2-amine
• IUPAC传统名: 5-{5-phenyl-3-[2-(thiophen-2-yl)ethyl]imidazol-4-yl}pyrimidin-2-amine
• 别名: 5-{4-phenyl-1-[2-(2-thienyl)ethyl]-1H-imidazol-5-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.591818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3690112
• LogD (pH = 7.4): 3.5285454
• Log P: 3.5311193
• 摩尔折射率: 101.366 cm^3
• 极化性: 40.19161 Å^3
• 极化表面积: 69.62 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: 1
• Log P: 2.96
• LOG S: -4.26
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 5