2-{3-[2-(4-ethylphenyl)-1H-imidazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 574257
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1(c(ncc1)c1ccc(cc1)CC)C1CN(c2ncccn2)CCC1
• Canonical SMILES: CCc1ccc(cc1)c1nccn1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N5/c1-2-16-6-8-17(9-7-16)19-21-12-14-25(19)18-5-3-13-24(15-18)20-22-10-4-11-23-20/h4,6-12,14,18H,2-3,5,13,15H2,1H3
• InChIKey: SEGNXNCGOOKKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-ethylphenyl)-1H-imidazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{3-[2-(4-ethylphenyl)imidazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{3-[2-(4-ethylphenyl)-1H-imidazol-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5913658
• LogD (pH = 7.4): 4.170141
• Log P: 4.1918173
• 摩尔折射率: 110.9924 cm^3
• 极化性: 38.36823 Å^3
• 极化表面积: 46.84 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: 3.88
• LOG S: -4.95
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4