5-[1-(cyclohex-1-en-1-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-(2-methoxyethyl)pyrimidine

• ChemBase编号: 817757
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(nc1)CCOC)CC1=CCCCC1
• Canonical SMILES: COCCc1ncc(cn1)c1n(cnc1c1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C23H26N4O/c1-28-13-12-21-24-14-20(15-25-21)23-22(19-10-6-3-7-11-19)26-17-27(23)16-18-8-4-2-5-9-18/h3,6-8,10-11,14-15,17H,2,4-5,9,12-13,16H2,1H3
• InChIKey: GJPSVWGDSVDTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-1-en-1-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-(2-methoxyethyl)pyrimidine
• IUPAC传统名: 5-[3-(cyclohex-1-en-1-ylmethyl)-5-phenylimidazol-4-yl]-2-(2-methoxyethyl)pyrimidine
• 别名: 5-[1-(cyclohex-1-en-1-ylmethyl)-4-phenyl-1H-imidazol-5-yl]-2-(2-methoxyethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7196534
• LogD (pH = 7.4): 3.8557553
• Log P: 3.857845
• 摩尔折射率: 112.6469 cm^3
• 极化性: 45.402252 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.79
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7