2-ethyl-4-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 379455
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)C(c1ccncc1)CC
• Canonical SMILES: CCC(n1ccnc1c1ccnc(n1)CC)c1ccncc1
• InChI: InChI=1S/C17H19N5/c1-3-15(13-5-8-18-9-6-13)22-12-11-20-17(22)14-7-10-19-16(4-2)21-14/h5-12,15H,3-4H2,1-2H3
• InChIKey: ZQQJDKNHXYDKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{1-[1-(pyridin-4-yl)propyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-ethyl-4-{1-[1-(pyridin-4-yl)propyl]imidazol-2-yl}pyrimidine
• 别名: 2-ethyl-4-[1-(1-pyridin-4-ylpropyl)-1H-imidazol-2-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8893406
• LogD (pH = 7.4): 3.113543
• Log P: 3.1175864
• 摩尔折射率: 95.9532 cm^3
• 极化性: 33.380913 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -1.8
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5