2-ethyl-5-{4-phenyl-1-[2-(piperidin-1-yl)ethyl]-1H-imidazol-5-yl}pyrimidine

• ChemBase编号: 528944
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1c(c(n(c1)CCN1CCCCC1)c1cnc(nc1)CC)c1ccccc1
• Canonical SMILES: CCc1ncc(cn1)c1n(CCN2CCCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-2-20-23-15-19(16-24-20)22-21(18-9-5-3-6-10-18)25-17-27(22)14-13-26-11-7-4-8-12-26/h3,5-6,9-10,15-17H,2,4,7-8,11-14H2,1H3
• InChIKey: DCYHDEDQFXMVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-phenyl-1-[2-(piperidin-1-yl)ethyl]-1H-imidazol-5-yl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{5-phenyl-3-[2-(piperidin-1-yl)ethyl]imidazol-4-yl}pyrimidine
• 别名: 2-ethyl-5-[4-phenyl-1-(2-piperidin-1-ylethyl)-1H-imidazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11711492
• LogD (pH = 7.4): 1.6895851
• Log P: 3.6263194
• 摩尔折射率: 109.7641 cm^3
• 极化性: 44.58062 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6