2-(propan-2-yl)-4-{1-[1-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 507329
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: n1(c(c2nc(ncc2)C(C)C)ncc1)C(c1sccc1)C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1C(c1cccs1)C)C
• InChI: InChI=1S/C16H18N4S/c1-11(2)15-17-7-6-13(19-15)16-18-8-9-20(16)12(3)14-5-4-10-21-14/h4-12H,1-3H3
• InChIKey: FFIQDPUVMHSOCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-4-{1-[1-(thiophen-2-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-isopropyl-4-{1-[1-(thiophen-2-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-isopropyl-4-{1-[1-(2-thienyl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3042545
• LogD (pH = 7.4): 4.305883
• Log P: 4.3059034
• 摩尔折射率: 95.0505 cm^3
• 极化性: 32.9205 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 3.04
• LOG S: -3.97
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4